(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methanesulfonylbutanoic acid

• ChemBase ID: 139309
• Molecular Formular: C10H19NO6S
• Molecular Mass: 281.32596
• Monoisotopic Mass: 281.09330833
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C10H19NO6S/c1-10(2,3)17-9(14)11-7(8(12)13)5-6-18(4,15)16/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
• InChIKey: CPGDRHNBSOQFMF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methanesulfonylbutanoic acid
• Synonyms: Boc-L-methionine sulfone; Boc-Met(O2)-OH; (S)-2-叔丁氧羰基氨基-4-甲基磺酰基丁酸

Database IDs

• CAS Number: 60280-45-7
• MDL Number: MFCD00065587
• PubChem SID: 24873220; 162233557
• PubChem CID: 7017894

CALCULATED PROPERTIES

• Acid pKa: 3.4967506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.698568
• LogD (pH = 7.4): -4.080123
• Log P: -0.7037696
• Molar Refractivity: 63.9681 cm^3
• Polarizability: 25.955072 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -13.5±1°, c = 1% in DMF

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (TLC)
• Empirical Formula (Hill Notation): C10H19NO6S