2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

• ChemBase ID: 130963
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: CC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)C
• InChI: InChI=1S/C17H23N3O4/c1-11(18)16(22)20-9-5-8-14(20)15(21)19-13(17(23)24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)
• InChIKey: GMGWOTQMUKYZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
• Synonyms: D-Ala-Pro-Phe

Database IDs

• CAS Number: 105931-66-6
• PubChem SID: 162225241
• PubChem CID: 13453444

CALCULATED PROPERTIES

• Acid pKa: 3.7157674
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9888816
• LogD (pH = 7.4): -2.0594733
• Log P: -1.9871943
• Molar Refractivity: 87.4002 cm^3
• Polarizability: 34.350582 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3