(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid

• ChemBase ID: 128834
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: c1ccc(cc1)[C@@H]1[C@@H]([C@H]1C(=O)O)[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H]([C@H]1[C@H]([C@@H]1C(=O)O)c1ccccc1)N
• InChI: InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8+,9+,10+/m1/s1
• InChIKey: IFLWVSHRWAIVQF-KATARQTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: pccg-4
• Synonyms: PCCG-4

Database IDs

• PubChem SID: 162223138
• PubChem CID: 5311344
• CHEMBL: 39573
• Chemspider ID: 4470843
• Wikipedia Title: PCCG-4

CALCULATED PROPERTIES

• Acid pKa: 2.034805
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0043783
• LogD (pH = 7.4): -4.7442203
• Log P: -1.8299856
• Molar Refractivity: 58.5742 cm^3
• Polarizability: 23.250599 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true