ChemFOnt: Showing chemical card for 2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CFc000237318)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:34 UTC

Chemfont ID

CFc000237318

Molecule Identification

Common Name

2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

Definition

2-amino-4-({1-[(carboxymethyl)(2,3-dinitrophenyl)carbamoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)(2,3-dinitrophenyl)carbamoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)(2,3-dinitrophenyl)carbamoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)(2,3-dinitrophenyl)carbamoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)(2,3-dinitrophenyl)carbamoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate	Generator
2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulphanylpropan-2-yl]amino]-5-oxopentanoate	Generator
2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulphanylpropan-2-yl]amino]-5-oxopentanoic acid	Generator

Chemical Formula

C₁₆H₁₉N₅O₁₀S

Average Molecular Weight

473.41

Monoisotopic Molecular Weight

473.085263006

IUPAC Name

2-amino-4-({1-[(carboxymethyl)(2,3-dinitrophenyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid

Traditional Name

2-amino-4-({1-[carboxymethyl(2,3-dinitrophenyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(=O)NC(CS)C(=O)N(CC(O)=O)C1=C(C(=CC=C1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O

InChI Identifier

InChI=1S/C16H19N5O10S/c17-8(16(26)27)4-5-12(22)18-9(7-32)15(25)19(6-13(23)24)10-2-1-3-11(20(28)29)14(10)21(30)31/h1-3,8-9,32H,4-7,17H2,(H,18,22)(H,23,24)(H,26,27)

InChI Key

YTLBKBMRQPXNBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
L-alpha-amino acid
D-alpha-amino acid
Nitrobenzene
Anilide
Nitroaromatic compound
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Amino acid
C-nitro compound
Organic nitro compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Organic oxoazanium
Alkylthiol
Carboxylic acid
Organic salt
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organosulfur compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-3.2	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.65	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	236.31 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	106.43 m³·mol⁻¹	ChemAxon
Polarizability	41.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257794

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54526437

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CFc000237318)

MOL for CFc000237318 (2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

3D MOL for CFc000237318 (2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

3D SDF for CFc000237318 (2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

3D-SDF for CFc000237318 (2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

PDB for CFc000237318 (2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

3D PDB for CFc000237318 (2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

SMILES for CFc000237318 (2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

INCHI for CFc000237318 (2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

Structure for CFc000237318 (2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)

3D Structure for CFc000237318 (2-Amino-5-[[(2S)-1-[N-(carboxymethyl)-2,3-dinitroanilino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)