4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 287107
• Molecular Formular: C16H22N2O6S
• Molecular Mass: 370.42068
• Monoisotopic Mass: 370.11985743
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCSC)C(=O)Oc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O6S/c1-16(2,3)24-15(20)17-13(9-10-25-4)14(19)23-12-7-5-11(6-8-12)18(21)22/h5-8,13H,9-10H2,1-4H3,(H,17,20)/t13-/m0/s1
• InChIKey: KSFQSYDCSRCMIR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate
• Synonyms: Boc-Met-ONp

Database IDs

• CAS Number: 2488-18-8
• MDL Number: MFCD00038123
• PubChem SID: 180672638
• PubChem CID: 7021880

CALCULATED PROPERTIES

• Acid pKa: 12.746923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3086512
• LogD (pH = 7.4): 3.3086493
• Log P: 3.3086512
• Molar Refractivity: 93.3262 cm^3
• Polarizability: 36.41073 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%