(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(acetamidomethyl)sulfanyl]-3-methylbutanoic acid

• ChemBase ID: 38865
• Molecular Formular: C13H24N2O5S
• Molecular Mass: 320.40506
• Monoisotopic Mass: 320.14059288
• SMILES: [C@@H](C(SCNC(=O)C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CC(=O)NCSC([C@H](C(=O)O)NC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C13H24N2O5S/c1-8(16)14-7-21-13(5,6)9(10(17)18)15-11(19)20-12(2,3)4/h9H,7H2,1-6H3,(H,14,16)(H,15,19)(H,17,18)/t9-/m0/s1
• InChIKey: SUSPMXBDNAADFK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(acetamidomethyl)sulfanyl]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[(acetamidomethyl)sulfanyl]-3-methylbutanoic acid
• Synonyms: Boc-S-acetamidomethyl-D-penicillamine

Database IDs

• CAS Number: 201421-14-9
• MDL Number: MFCD00151884
• PubChem SID: 161002172
• PubChem CID: 7015805

CALCULATED PROPERTIES

• Acid pKa: 3.962359
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.88398385
• LogD (pH = 7.4): -2.5185912
• Log P: 0.6616704
• Molar Refractivity: 79.2865 cm^3
• Polarizability: 31.484316 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false