2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid

• ChemBase ID: 189583
• Molecular Formular: C10H14NO5P
• Molecular Mass: 259.195621
• Monoisotopic Mass: 259.06095918
• SMILES: P(=O)(Cc1ccc(CC(C(=O)O)N)cc1)(O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)CP(=O)(O)O)N
• InChI: InChI=1S/C10H14NO5P/c11-9(10(12)13)5-7-1-3-8(4-2-7)6-17(14,15)16/h1-4,9H,5-6,11H2,(H,12,13)(H2,14,15,16)
• InChIKey: SAQLLHDEEMZENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid

Database IDs

• PubChem SID: 164245493
• PubChem CID: 383690

CALCULATED PROPERTIES

• Acid pKa: 1.5573947
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.5994844
• LogD (pH = 7.4): -5.1856403
• Log P: -1.8774878
• Molar Refractivity: 60.9727 cm^3
• Polarizability: 24.03527 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds