2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid

C14H16N2O3 — CID 115341560

IUPAC2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C14H16N2O3/c1-2-9-16(10-14(18)19)13(17)8-5-11-3-6-12(15)7-4-11/h1,3-4,6-7H,5,8-10,15H2,(H,18,19)
InChIKeyFCECEOGTQVDSGL-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.75
Rot. Bonds6

About 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid

2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid (PubChem CID 115341560) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
PubChem CID115341560
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C14H16N2O3/c1-2-9-16(10-14(18)19)13(17)8-5-11-3-6-12(15)7-4-11/h1,3-4,6-7H,5,8-10,15H2,(H,18,19)
InChIKeyFCECEOGTQVDSGL-UHFFFAOYSA-N
XLogP0.75
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]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

2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid
CID 79280272
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
2-[carboxymethyl-[3-(4-ethylphenyl)propanoyl]amino]acetic acid
CID 63645904
1-(4-aminophenyl)hex-5-yn-3-one
CID 116605362
2-[(2-aminoacetyl)-prop-2-ynylamino]acetic acid
CID 79275320
2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79273984
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
CID 80741246
3-(4-aminophenyl)-N-ethyl-N-[2-(methylamino)-2-oxoethyl]propanamide
CID 61037410
3-(4-aminophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 61107025
4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
CID 115341281
2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid
CID 79273974

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid (CID 115341560) is 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)CCc1ccc(N)cc1.
What is the InChIKey of 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid?
The InChIKey is FCECEOGTQVDSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-9-16(10-14(18)19)13(17)8-5-11-3-6-12(15)7-4-11/h1,3-4,6-7H,5,8-10,15H2,(H,18,19).
What are the key properties of 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid?
2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 115341560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).