methyl (2S)-2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-3-methylbutanoate

• ChemBase ID: 180816
• Molecular Formular: C13H22N2O4S
• Molecular Mass: 302.38978
• Monoisotopic Mass: 302.13002819
• SMILES: N1(C(C(=O)N[C@H](C(=O)OC)C(C)C)CSC1(C)C)C=O
• Canonical SMILES: O=CN1C(CSC1(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C13H22N2O4S/c1-8(2)10(12(18)19-5)14-11(17)9-6-20-13(3,4)15(9)7-16/h7-10H,6H2,1-5H3,(H,14,17)/t9?,10-/m0/s1
• InChIKey: REFMFAGRJQJXGJ-AXDSSHIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-3-methylbutanoate

Database IDs

• PubChem SID: 164236726
• PubChem CID: 42648505

CALCULATED PROPERTIES

• Acid pKa: 12.23308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45238167
• LogD (pH = 7.4): 0.45237616
• Log P: 0.45238182
• Molar Refractivity: 76.6389 cm^3
• Polarizability: 30.275253 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds