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

• ChemBase ID: 70026
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)([C@H](NC(=O)OC(C)(C)C)C(C)C)O
• 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-/m1/s1
• InChIKey: SZXBQTSZISFIAO-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid
• Synonyms: Boc-D-valine; Boc-D-Val-OH; Boc-D-Valine; Boc-D-Val-OH; N-(tert-Butoxycarbonyl)-D-valine; N-Boc-D-valine; Boc-D-缬氨酸; N-Boc-D-缬氨酸

Database IDs

• CAS Number: 22838-58-0
• MDL Number: MFCD00038282
• Beilstein Number: 2050408
• PubChem SID: 24849179; 162035751
• PubChem CID: 637605

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: 76-80°C
• Optical Rotation: +6.3 (c=1 in acetic acid)

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC); 95+%; 98+%
• Empirical Formula (Hill Notation): C10H19NO4

DETAILS

Sigma Aldrich - 15191

Packaging
5 g in poly bottle