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

• ChemBase ID: 102309
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO4/c1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
• InChIKey: ZIOCIQJXEKFHJO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: Boc-Nle-OH; N-α-t-BOC-L-NORLEUCINE; N-(tert-Butoxycarbonyl)-L-norleucine; N-Boc-L-norleucine; (S)-2-(Boc-amino)hexanoic acid; (S)-2-(Boc-amino)caproic acid; Boc-L-norleucine; Boc-Nle-OH; N-Boc-L-正亮氨酸; (S)-2-(Boc-氨基)己酸; Boc-L-正亮氨酸

Database IDs

• CAS Number: 6404-28-0
• MDL Number: MFCD00037270
• Beilstein Number: 3608376
• PubChem SID: 162091197; 24849542
• PubChem CID: 2733747

CALCULATED PROPERTIES

• Acid pKa: 4.198628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0050616
• LogD (pH = 7.4): -0.70934385
• Log P: 2.3250458
• Molar Refractivity: 59.0963 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4425
• Optical Rotation: [α]20/D -8±1°, c = 1% in methanol; -12.5 (c=1 in acetic acid)

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (TLC); 98% (dry wt.), may cont. up to ca 10% solvent
• Empirical Formula (Hill Notation): C11H21NO4

DETAILS

MP Biomedicals - 02101088

Free Acid

Sigma Aldrich - 15555

Packaging
1, 5 g in glass bottle