2-amino-2-{2-[(2-carboxyethyl)(hydroxy)phosphoryl]ethyl}-3-methylbutanoic acid

• ChemBase ID: 191449
• Molecular Formular: C10H20NO6P
• Molecular Mass: 281.242661
• Monoisotopic Mass: 281.102824
• SMILES: C(C(=O)O)(CCP(=O)(CCC(=O)O)O)(N)C(C)C
• Canonical SMILES: OC(=O)CCP(=O)(CCC(C(=O)O)(C(C)C)N)O
• InChI: InChI=1S/C10H20NO6P/c1-7(2)10(11,9(14)15)4-6-18(16,17)5-3-8(12)13/h7H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: RHIRZGFEBGVSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-{2-[(2-carboxyethyl)(hydroxy)phosphoryl]ethyl}-3-methylbutanoic acid
• IUPAC Traditional name: 2-amino-2-{2-[2-carboxyethyl(hydroxy)phosphoryl]ethyl}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164247359
• PubChem CID: 3739649

CALCULATED PROPERTIES

• Acid pKa: 1.744522
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -6.4357595
• LogD (pH = 7.4): -8.928343
• Log P: -2.946042
• Molar Refractivity: 64.0709 cm^3
• Polarizability: 25.661398 Å^3
• Polar Surface Area: 137.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds