(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(tert-butylsulfanyl)propanoic acid

• ChemBase ID: 38876
• Molecular Formular: C12H23NO4S
• Molecular Mass: 277.38032
• Monoisotopic Mass: 277.13477922
• SMILES: [C@@H](CSC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CSC(C)(C)C
• InChI: InChI=1S/C12H23NO4S/c1-11(2,3)17-10(16)13-8(9(14)15)7-18-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m1/s1
• InChIKey: OGARKMDCQCLMCS-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(tert-butylsulfanyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(tert-butylsulfanyl)propanoic acid
• Synonyms: Boc-S-t-butyl-D-cysteine

Database IDs

• MDL Number: MFCD02682528
• PubChem SID: 161002183
• PubChem CID: 46737360

CALCULATED PROPERTIES

• Acid pKa: 4.15714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73224366
• LogD (pH = 7.4): -0.9705832
• Log P: 2.091573
• Molar Refractivity: 71.7008 cm^3
• Polarizability: 28.363802 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false