3-[(3-aminopropyl)(hydroxy)phosphoryl]-2-methylpropanoic acid

• ChemBase ID: 208919
• Molecular Formular: C7H16NO4P
• Molecular Mass: 209.180001
• Monoisotopic Mass: 209.08169463
• SMILES: P(=O)(CC(C(=O)O)C)(O)CCCN
• Canonical SMILES: NCCCP(=O)(CC(C(=O)O)C)O
• InChI: InChI=1S/C7H16NO4P/c1-6(7(9)10)5-13(11,12)4-2-3-8/h6H,2-5,8H2,1H3,(H,9,10)(H,11,12)
• InChIKey: CLUHZMHQMZAFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopropyl)(hydroxy)phosphoryl]-2-methylpropanoic acid
• IUPAC Traditional name: 3-[3-aminopropyl(hydroxy)phosphoryl]-2-methylpropanoic acid

Database IDs

• PubChem SID: 164264829
• PubChem CID: 4834895

CALCULATED PROPERTIES

• Acid pKa: 1.9024909
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7098424
• LogD (pH = 7.4): -5.516721
• Log P: -2.8111072
• Molar Refractivity: 49.1066 cm^3
• Polarizability: 19.52731 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds