(2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoic acid

• ChemBase ID: 69731
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(=O)([C@@H](NC(=O)OC(C)(C)C)[C@H](CC)C)O
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
• InChIKey: QJCNLJWUIOIMMF-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-isoleucine; Boc-L-isoleucine; Boc-Ile-OH; Boc-L-Isoleucine; Boc-Ile-OH; N-Boc-L-isoleucine; (2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoic acid; N-(叔丁氧羰基)-L-异亮氨酸; Boc-L-异亮氨酸; N-Boc-L-异亮氨酸

Database IDs

• CAS Number: 13139-16-7
• EC Number: 236-074-8
• MDL Number: MFCD00038324
• Beilstein Number: 1711700
• PubChem SID: 162035456; 24862095
• PubChem CID: 2724762

CALCULATED PROPERTIES

• Acid pKa: 4.194812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92185324
• LogD (pH = 7.4): -0.79152995
• Log P: 2.24545
• Molar Refractivity: 58.9669 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69 °C(lit.); 67-70°C; 67-72 °C
• Optical Rotation: [α]20/D +2.7±0.2°, c = 2% in acetic acid; [α]20/D +2.7°, c = 2 in acetic acid
• Hydrophobicity(logP): 2.629

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (T); 95%; 95+%; 98%; 98+%
• Grade: puriss.
• Linear Formula: CH3CH2CH(CH3)CH(COOH)NHCOOC(CH3)3

DETAILS

Sigma Aldrich - 359653

Packaging
25 g in glass bottle