(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-hydroxyhexanoic acid

• ChemBase ID: 796973
• Molecular Formular: C11H21NO5
• Molecular Mass: 247.28814
• Monoisotopic Mass: 247.14197278
• SMILES: C(CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)O
• Canonical SMILES: OCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO5/c1-11(2,3)17-10(16)12-8(9(14)15)6-4-5-7-13/h8,13H,4-7H2,1-3H3,(H,12,16)(H,14,15)/t8-/m0/s1
• InChIKey: BRFDKSWARKFUGQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-6-hydroxyhexanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-6-hydroxyhexanoic acid
• Synonyms: Boc-L-6-Hydroxynorleucine

Database IDs

• CAS Number: 77611-37-1

CALCULATED PROPERTIES

• Acid pKa: 4.0383844
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.584299
• LogD (pH = 7.4): -2.248274
• Log P: 0.8883672
• Molar Refractivity: 61.025 cm^3
• Polarizability: 24.14089 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%