(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(carboxymethyl)sulfanyl]propanoic acid

• ChemBase ID: 38872
• Molecular Formular: C10H17NO6S
• Molecular Mass: 279.31008
• Monoisotopic Mass: 279.07765827
• SMILES: [C@H](CSCC(=O)O)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CSCC(=O)O
• InChI: InChI=1S/C10H17NO6S/c1-10(2,3)17-9(16)11-6(8(14)15)4-18-5-7(12)13/h6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15)/t6-/m0/s1
• InChIKey: YWUCUVXLBDHBEJ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(carboxymethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-[(carboxymethyl)sulfanyl]propanoic acid
• Synonyms: Boc-S-carboxymethyl-L-cysteine

Database IDs

• MDL Number: MFCD02682533
• PubChem SID: 161002179
• PubChem CID: 46737359

CALCULATED PROPERTIES

• Acid pKa: 3.236188
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2733505
• LogD (pH = 7.4): -6.140589
• Log P: 0.5155967
• Molar Refractivity: 63.9798 cm^3
• Polarizability: 25.3771 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false