(2S)-2-amino-3-(1,10-phenanthrolin-2-yl)propanoic acid

• ChemBase ID: 1434
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: N[C@@H](Cc1ccc2ccc3c(nccc3)c2n1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc2c(n1)c1ncccc1cc2)N
• InChI: InChI=1S/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/t12-/m0/s1
• InChIKey: LODBCIBKOKOGNL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1,10-phenanthrolin-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(1,10-phenanthrolin-2-yl)propanoic acid
• Synonyms: 3-(1,10-Phenanthrol-2-Yl)-L-Alanine

Database IDs

• PubChem SID: 46505676; 160964893
• PubChem CID: 17754134

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1422286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8774464
• LogD (pH = 7.4): -0.845193
• Log P: -0.84268886
• Molar Refractivity: 72.3811 cm^3
• Polarizability: 31.159063 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.73
• LOG S: -3.34
• Solubility (Water): 1.21e-01 g/l

DETAILS

DrugBank - DB01659

Drug information: experimental