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

• ChemBase ID: 38591
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: CCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
• InChIKey: INWOAUUPYIXDHN-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]pentanoic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-norvaline; N-Boc-L-norvaline; (2S)-2-[(tert-Butoxycarbonyl)amino]pentanoic acid; (2S)-2-Aminopentanoic acid, N-BOC protected 98%; Boc-Nva-OH; Boc-L-2-aminovaleric acid; N-α-t-BOC-L-NORVALINE; Boc-Nva-OH Boc-L-norvaline; Boc-L-norvaline; Boc-Nva-OH; N-Boc-L-正缬氨酸; Boc-L-正缬氨酸

Database IDs

• CAS Number: 53308-95-5
• MDL Number: MFCD00037268
• Beilstein Number: 3607582
• PubChem SID: 161001898; 24849543
• PubChem CID: 2733748

CALCULATED PROPERTIES

• Acid pKa: 4.137726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50268763
• LogD (pH = 7.4): -1.1943688
• Log P: 1.8804772
• Molar Refractivity: 54.4953 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47°C
• Optical Rotation: -14 (c=1 in methanol)

Safety Information

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

Product Information

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

DETAILS

MP Biomedicals - 02101089

Free Acid

Sigma Aldrich - 15556

Packaging
5, 25 g in poly bottle