2-[2-(2-aminoacetamido)-3-phenylpropanamido]propanoic acid

• ChemBase ID: 131688
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CN
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(=O)O)C)Cc1ccccc1
• InChI: InChI=1S/C14H19N3O4/c1-9(14(20)21)16-13(19)11(17-12(18)8-15)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: WMGHDYWNHNLGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)-3-phenylpropanamido]propanoic acid
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)-3-phenylpropanamido]propanoic acid
• Synonyms: Gly-Phe-Ala

Database IDs

• CAS Number: 17123-30-7
• MDL Number: MFCD00038184
• PubChem SID: 162225965
• PubChem CID: 4578034

CALCULATED PROPERTIES

• Acid pKa: 3.623896
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.8286016
• LogD (pH = 7.4): -2.948517
• Log P: -2.8293824
• Molar Refractivity: 75.2172 cm^3
• Polarizability: 29.570154 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3