4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid

C15H18N2O4 — CID 82327931

IUPAC4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
SMILESN#Cc1ccccc1CN(CCCC(=O)O)CCC(=O)O
InChIInChI=1S/C15H18N2O4/c16-10-12-4-1-2-5-13(12)11-17(9-7-15(20)21)8-3-6-14(18)19/h1-2,4-5H,3,6-9,11H2,(H,18,19)(H,20,21)
InChIKeyBONPQHKVISBCPF-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.70
Rot. Bonds9

About 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid

4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid (PubChem CID 82327931) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
PubChem CID82327931
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
SMILESN#Cc1ccccc1CN(CCCC(=O)O)CCC(=O)O
InChIInChI=1S/C15H18N2O4/c16-10-12-4-1-2-5-13(12)11-17(9-7-15(20)21)8-3-6-14(18)19/h1-2,4-5H,3,6-9,11H2,(H,18,19)(H,20,21)
InChIKeyBONPQHKVISBCPF-UHFFFAOYSA-N
XLogP1.70
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid
CID 82327928
3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
CID 82327918
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 115582111
2-[(2-cyanophenyl)methyl-propylamino]-N-methylacetamide
CID 54978738
6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid
CID 145180691
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 82327795
2-[(2-cyanophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656617

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid?
The IUPAC name of 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid (CID 82327931) is 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid is N#Cc1ccccc1CN(CCCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid?
The InChIKey is BONPQHKVISBCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c16-10-12-4-1-2-5-13(12)11-17(9-7-15(20)21)8-3-6-14(18)19/h1-2,4-5H,3,6-9,11H2,(H,18,19)(H,20,21).
What are the key properties of 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid?
4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 82327931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).