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

• ChemBase ID: 59950
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
• InChIKey: SZXBQTSZISFIAO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid; rac-(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid; rac-(2R)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid
• Synonyms: (2S)-2-[(tert-Butoxycarbonyl)amino]-3-methylbutanoic acid; Boc-Val-OH; (S)-2-(Boc-amino)-3-methylbutyric acid; Boc-L-valine; Boc-Val-OH; N-(tert-Butoxycarbonyl)-L-valine; N-(tert-Butoxycarbonyl)-L-valine; N-α-t-BOC-L-VALINE; Boc-L-Val-OH; N-Boc-L-valine; Boc-DL-Valine; (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid; (S)-2-(叔丁氧羰基氨基)-3-甲基丁酸; N-(叔丁氧羰基)-L-缬氨酸; Boc-L-缬氨酸; N-Boc-L-缬氨酸

Database IDs

• CAS Number: 54895-12-4; 13734-41-3
• EC Number: 237-307-6
• MDL Number: MFCD00065605
• Beilstein Number: 1711290
• PubChem SID: 162064713; 24849511; 24862101
• PubChem CID: 83693

CALCULATED PROPERTIES

• Acid pKa: 4.134047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41959026
• LogD (pH = 7.4): -1.2763473
• Log P: 1.8008813
• Molar Refractivity: 54.3659 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80 °C(lit.); 77-80°C; 78-80°C
• Optical Rotation: [α]20/D -6.2±0.5°, c = 1% in acetic acid; [α]20/D -6.3°, c = 1 in acetic acid; -7.5 (c=1 in acetic acid)
• Hydrophobicity(logP): 2.1

Safety Information

• Storage Condition: 0°C, Protect from light
• Storage Warning: IRRITANT; 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%; 97%; 98+%; 99%
• Linear Formula: (CH3)2CHCH(COOH)NHCOOC(CH3)3

DETAILS

MP Biomedicals - 02150508

Crystalline

Sigma Aldrich - 15528

Packaging
25, 100 g in glass bottle