3-[(3-aminopropyl)(hydroxy)phosphoryl]propanoic acid

• ChemBase ID: 192608
• Molecular Formular: C6H14NO4P
• Molecular Mass: 195.153421
• Monoisotopic Mass: 195.06604456
• SMILES: P(=O)(CCC(=O)O)(O)CCCN
• Canonical SMILES: NCCCP(=O)(CCC(=O)O)O
• InChI: InChI=1S/C6H14NO4P/c7-3-1-4-12(10,11)5-2-6(8)9/h1-5,7H2,(H,8,9)(H,10,11)
• InChIKey: KLYFSWRDIBOHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248518
• PubChem CID: 1784344

CALCULATED PROPERTIES

• Acid pKa: 1.9081311
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.277734
• LogD (pH = 7.4): -6.084728
• Log P: -3.3741124
• Molar Refractivity: 44.5321 cm^3
• Polarizability: 17.714405 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