(2S)-2-amino-7-phosphonoheptanoic acid

• ChemBase ID: 214368
• Molecular Formular: C7H16NO5P
• Molecular Mass: 225.179401
• Monoisotopic Mass: 225.07660925
• SMILES: P(=O)(O)(O)CCCCC[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)CCCCCP(=O)(O)O
• InChI: InChI=1S/C7H16NO5P/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H2,11,12,13)/t6-/m0/s1
• InChIKey: MYDMWESTDPJANS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-7-phosphonoheptanoic acid
• IUPAC Traditional name: (2S)-2-amino-7-phosphonoheptanoic acid

Database IDs

• PubChem SID: 164270278
• PubChem CID: 6348564

CALCULATED PROPERTIES

• Acid pKa: 1.7063975
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.92509
• LogD (pH = 7.4): -5.7140527
• Log P: -2.3499289
• Molar Refractivity: 49.7935 cm^3
• Polarizability: 20.06227 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds