(2R)-2-(2-aminoacetamido)-3-phenylpropanoic acid

• ChemBase ID: 153506
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1ccc(cc1)C[C@H](C(=O)O)NC(=O)CN
• Canonical SMILES: NCC(=O)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m1/s1
• InChIKey: JBCLFWXMTIKCCB-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-aminoacetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-(2-aminoacetamido)-3-phenylpropanoic acid
• Synonyms: Gly-D-Phe

Database IDs

• CAS Number: 34258-14-5
• MDL Number: MFCD00025584
• PubChem SID: 162247645; 24895189
• PubChem CID: 182174

CALCULATED PROPERTIES

• Acid pKa: 3.7286525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.294167
• LogD (pH = 7.4): -2.3556962
• Log P: -2.2920675
• Molar Refractivity: 57.9198 cm^3
• Polarizability: 22.80491 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: rat ... Ace(24310), Tpp2(81815)

Product Information

• Empirical Formula (Hill Notation): C11H14N2O3