ChemFOnt: Showing chemical card for (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid (CFc000239658)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:54 UTC

Chemfont ID

CFc000239658

Molecule Identification

Common Name

(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid

Definition

(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoate	Generator
2-Amino-3-(4-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}-3-nitrophenyl)propanoate	HMDB

Chemical Formula

C₁₈H₁₉N₃O₇

Average Molecular Weight

389.364

Monoisotopic Molecular Weight

389.122299964

IUPAC Name

2-amino-3-(4-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}-3-nitrophenyl)propanoic acid

Traditional Name

2-amino-3-(4-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}-3-nitrophenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC(=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C=C1)[N+]([O-])=O)C(O)=O

InChI Identifier

InChI=1S/C18H19N3O7/c19-13(17(23)24)8-11-3-6-16(15(9-11)21(26)27)28-18(25)14(20)7-10-1-4-12(22)5-2-10/h1-6,9,13-14,22H,7-8,19-20H2,(H,23,24)

InChI Key

SZDLRGKJUIVBMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Alpha-amino acid ester
3-phenylpropanoic-acid
Phenol ester
Amphetamine or derivatives
Alpha-amino acid
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Amino acid
Organic nitro compound
C-nitro compound
Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	0.036 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-0.71	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	0.94	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.01 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	97.02 m³·mol⁻¹	ChemAxon
Polarizability	38.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0260142

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

156963776

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid (CFc000239658)

MOL for CFc000239658 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid)

3D MOL for CFc000239658 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid)

3D SDF for CFc000239658 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid)

3D-SDF for CFc000239658 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid)

PDB for CFc000239658 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid)

3D PDB for CFc000239658 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid)

SMILES for CFc000239658 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid)

INCHI for CFc000239658 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid)

Structure for CFc000239658 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid)

3D Structure for CFc000239658 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitrophenyl]propanoic acid)