(1S,2R)-1-{[(benzyloxy)carbonyl](sulfo)amino}-1-carbamoylpropan-2-yl methanesulfonate

• ChemBase ID: 177991
• Molecular Formular: C13H18N2O9S2
• Molecular Mass: 410.42002
• Monoisotopic Mass: 410.04537217
• SMILES: [C@@H]([C@@H](C(=O)N)N(C(=O)OCc1ccccc1)S(=O)(=O)O)(OS(=O)(=O)C)C
• Canonical SMILES: C[C@H]([C@H](N(S(=O)(=O)O)C(=O)OCc1ccccc1)C(=O)N)OS(=O)(=O)C
• InChI: InChI=1S/C13H18N2O9S2/c1-9(24-25(2,18)19)11(12(14)16)15(26(20,21)22)13(17)23-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,14,16)(H,20,21,22)/t9-,11+/m1/s1
• InChIKey: PNCURCASEQXCHK-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1-{[(benzyloxy)carbonyl](sulfo)amino}-1-carbamoylpropan-2-yl methanesulfonate
• IUPAC Traditional name: (1S,2R)-1-{[(benzyloxy)carbonyl](sulfo)amino}-1-carbamoylpropan-2-yl methanesulfonate
• Synonyms: N-Sulfonyl N-Benzyloxycarbonyl L-Threonine Amide O-Methanesulfonate

Database IDs

• PubChem SID: 164233901
• PubChem CID: 29987140

CALCULATED PROPERTIES

• Acid pKa: -1.4001651
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6911635
• LogD (pH = 7.4): -2.6937225
• Log P: -0.31474513
• Molar Refractivity: 87.1207 cm^3
• Polarizability: 36.36521 Å^3
• Polar Surface Area: 170.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid