2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid

C14H18N2O5 — CID 104502627

IUPAC2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid
SMILESCC(CC(=O)N(CC(=O)O)CC(=O)O)c1ccc(N)cc1
InChIInChI=1S/C14H18N2O5/c1-9(10-2-4-11(15)5-3-10)6-12(17)16(7-13(18)19)8-14(20)21/h2-5,9H,6-8,15H2,1H3,(H,18,19)(H,20,21)
InChIKeyKMHIYNBEEHHKKD-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.76
Rot. Bonds7

About 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid

2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid (PubChem CID 104502627) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid
PubChem CID104502627
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid
SMILESCC(CC(=O)N(CC(=O)O)CC(=O)O)c1ccc(N)cc1
InChIInChI=1S/C14H18N2O5/c1-9(10-2-4-11(15)5-3-10)6-12(17)16(7-13(18)19)8-14(20)21/h2-5,9H,6-8,15H2,1H3,(H,18,19)(H,20,21)
InChIKeyKMHIYNBEEHHKKD-UHFFFAOYSA-N
XLogP0.76
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic 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-(4-aminophenyl)-N,N-dipropylbutanamide
CID 104501970
2-[benzyl-[3-(4-fluorophenyl)butanoyl]amino]acetic acid
CID 119197019
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-methylbutanamide
CID 104502632
methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate
CID 104502315
3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide
CID 104502911
3-(4-aminophenyl)-N-(2,2-dimethylpropyl)-N-methylbutanamide
CID 104502518
3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propylbutanamide
CID 104502211
2-[2-methoxyethyl-[3-(4-methoxyphenyl)butanoyl]amino]acetic acid
CID 119348002
3-(4-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylbutanamide
CID 104502633
3-(4-aminophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)butanamide
CID 104502284
3-(4-aminophenyl)-N-methyl-N-[2-(methylamino)ethyl]butanamide
CID 104502669
3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide
CID 104502599

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid (CID 104502627) is 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid is CC(CC(=O)N(CC(=O)O)CC(=O)O)c1ccc(N)cc1.
What is the InChIKey of 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid?
The InChIKey is KMHIYNBEEHHKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(10-2-4-11(15)5-3-10)6-12(17)16(7-13(18)19)8-14(20)21/h2-5,9H,6-8,15H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid?
2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 104502627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).