(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-2-yl)propanoic acid

• ChemBase ID: 274810
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: C(=O)(N[C@H](Cc1nccs1)C(=O)O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1nccs1
• InChI: InChI=1S/C11H16N2O4S/c1-11(2,3)17-10(16)13-7(9(14)15)6-8-12-4-5-18-8/h4-5,7H,6H2,1-3H3,(H,13,16)(H,14,15)/t7-/m1/s1
• InChIKey: OCKHEPQMWWPCNK-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-2-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(1,3-thiazol-2-yl)propanoic acid
• Synonyms: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD20501909
• PubChem SID: 164330720
• PubChem CID: 54593379

CALCULATED PROPERTIES

• Acid pKa: 3.9167979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4067056
• LogD (pH = 7.4): -1.9893222
• Log P: 1.0556518
• Molar Refractivity: 64.4691 cm^3
• Polarizability: 25.414083 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.934

Product Information

• Purity: 95%