2-[2-(2-aminoacetamido)-3-hydroxypropanamido]-3-phenylpropanoic acid

• ChemBase ID: 131254
• Molecular Formular: C14H19N3O5
• Molecular Mass: 309.31776
• Monoisotopic Mass: 309.13247072
• SMILES: c1ccc(cc1)CC(C(=O)O)NC(=O)C(CO)NC(=O)CN
• Canonical SMILES: OCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC(=O)CN
• InChI: InChI=1S/C14H19N3O5/c15-7-12(19)16-11(8-18)13(20)17-10(14(21)22)6-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8,15H2,(H,16,19)(H,17,20)(H,21,22)
• InChIKey: JSLVAHYTAJJEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)-3-hydroxypropanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)-3-hydroxypropanamido]-3-phenylpropanoic acid
• Synonyms: Gly-Ser-Phe

Database IDs

• CAS Number: 87494-17-5
• MDL Number: MFCD00057932
• PubChem SID: 162225532
• PubChem CID: 4526533

CALCULATED PROPERTIES

• Acid pKa: 3.5581036
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.8755183
• LogD (pH = 7.4): -3.996098
• Log P: -3.8767538
• Molar Refractivity: 76.7609 cm^3
• Polarizability: 30.236504 Å^3
• Polar Surface Area: 141.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3