(2R)-2-amino-3-(methyl-C-hydroxycarbonimidoyl)propanoic acid

• ChemBase ID: 812920
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: OC(=NC)C[C@H](C(=O)O)N
• Canonical SMILES: CN=C(C[C@H](C(=O)O)N)O
• InChI: InChI=1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
• InChIKey: CFRMVEKWKKDNAH-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(methyl-C-hydroxycarbonimidoyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(methyl-C-hydroxycarbonimidoyl)propanoic acid
• Synonyms: (R)-2-AMINO-N-METHYL-SUCCINAMIC ACID

Database IDs

• CAS Number: 7175-34-0

CALCULATED PROPERTIES

• LogD (pH = 7.4): -5.2540793
• Log P: -4.4569836
• Molar Refractivity: 33.7733 cm^3
• Polarizability: 13.277963 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.8764462
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4460335

PROPERTIES

Product Information

• Purity: 98%