2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid

C13H18N2O4 — CID 115341613

IUPAC2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CCc1cccc(N)c1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-19-8-11(13(17)18)15-12(16)6-5-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyRCBRBYLHRHGVPZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.42
Rot. Bonds7

About 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid

2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid (PubChem CID 115341613) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid
PubChem CID115341613
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CCc1cccc(N)c1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-19-8-11(13(17)18)15-12(16)6-5-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyRCBRBYLHRHGVPZ-UHFFFAOYSA-N
XLogP0.42
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic 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

2-[3-(3-aminophenyl)propanoylamino]pentanoic acid
CID 115341301
(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid
CID 113290562
3-(3-aminophenyl)-N-(3-methylpentan-2-yl)propanamide
CID 54955617
3-(3-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 107210300
3-(3-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309032
3-(3-aminophenyl)-N-(2-methylpropoxy)propanamide
CID 82721321
4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid
CID 115341605
3-(3-aminophenyl)-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 115341362
3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106281036
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084522
3-(3-aminophenyl)-N-ethyl-N-(1-methoxypropan-2-yl)propanamide
CID 55009959

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid (CID 115341613) is 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid is COCC(NC(=O)CCc1cccc(N)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid?
The InChIKey is RCBRBYLHRHGVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-8-11(13(17)18)15-12(16)6-5-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid?
2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 115341613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).