methyl (2R)-2-(2-chloroacetamido)-3-hydroxypropanoate

• ChemBase ID: 801300
• Molecular Formular: C6H10ClNO4
• Molecular Mass: 195.6009
• Monoisotopic Mass: 195.02983549
• SMILES: C(=O)([C@@H](CO)NC(=O)CCl)OC
• Canonical SMILES: ClCC(=O)N[C@@H](C(=O)OC)CO
• InChI: InChI=1S/C6H10ClNO4/c1-12-6(11)4(3-9)8-5(10)2-7/h4,9H,2-3H2,1H3,(H,8,10)/t4-/m1/s1
• InChIKey: SDIQFJSMWGNNKI-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(2-chloroacetamido)-3-hydroxypropanoate
• IUPAC Traditional name: methyl (2R)-2-(2-chloroacetamido)-3-hydroxypropanoate
• Synonyms: METHYL (2R)-2-[(CHLOROACETYL)AMINO]-3-HYDROXYPROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 9.360578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1235899
• LogD (pH = 7.4): -1.1277246
• Log P: -1.1235368
• Molar Refractivity: 41.0071 cm^3
• Polarizability: 16.474186 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%