ChemFOnt: Showing chemical card for 3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid (CFc000156956)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:20 UTC

Chemfont ID

CFc000156956

Molecule Identification

Common Name

3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid

Definition

SCHEMBL5691576 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on SCHEMBL5691576.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈N₂O₅

Average Molecular Weight

364.442

Monoisotopic Molecular Weight

364.19982201

IUPAC Name

3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid

Traditional Name

3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)CCNC(CC(O)=O)C(O)=NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C19H28N2O5/c1-19(2,3)9-10-20-14(12-16(22)23)17(24)21-15(18(25)26)11-13-7-5-4-6-8-13/h4-8,14-15,20H,9-12H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)

InChI Key

YHHAZJVJJCTGLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Carboxamide group
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Secondary aliphatic amine
Secondary amine
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	0.56	ALOGPS
logP	0.31	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	96.64 m³·mol⁻¹	ChemAxon
Polarizability	38.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0176548

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10686869

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21932710

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid (CFc000156956)

MOL for CFc000156956 (3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid)

3D MOL for CFc000156956 (3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid)

3D SDF for CFc000156956 (3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid)

3D-SDF for CFc000156956 (3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid)

PDB for CFc000156956 (3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid)

3D PDB for CFc000156956 (3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid)

SMILES for CFc000156956 (3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid)

INCHI for CFc000156956 (3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid)

Structure for CFc000156956 (3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid)

3D Structure for CFc000156956 (3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]-3-[(3,3-dimethylbutyl)amino]propanoic acid)