(3S)-3-{[(tert-butoxy)carbonyl]amino}-5-(methylsulfanyl)pentanoic acid

• ChemBase ID: 39375
• Molecular Formular: C11H21NO4S
• Molecular Mass: 263.35374
• Monoisotopic Mass: 263.11912916
• SMILES: S(CC[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: CSCC[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C11H21NO4S/c1-11(2,3)16-10(15)12-8(5-6-17-4)7-9(13)14/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/m1/s1
• InChIKey: HBFKPNZCUUZRLA-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-5-(methylsulfanyl)pentanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-5-(methylsulfanyl)pentanoic acid
• Synonyms: Boc-L-beta-homomethionine

Database IDs

• MDL Number: MFCD01862845
• PubChem SID: 161002682
• PubChem CID: 2761534

CALCULATED PROPERTIES

• Acid pKa: 4.5794473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.680906
• LogD (pH = 7.4): -1.0940313
• Log P: 1.6496379
• Molar Refractivity: 67.0833 cm^3
• Polarizability: 26.530888 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false