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

• ChemBase ID: 38586
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: [C@H](CC)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
• InChIKey: PNFVIPIQXAIUAY-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: (2S)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid; (S)-2-(Boc-amino)butyric acid; Boc-L-2-aminobutyric acid; Boc-Abu-OH; Boc-Abu-OH; (S)-2-(Boc-氨基)丁酸; Boc-L-2-氨基丁酸

Database IDs

• CAS Number: 34306-42-8
• MDL Number: MFCD00037267
• Beilstein Number: 6801706
• PubChem SID: 24849517; 161001893
• PubChem CID: 2755934

CALCULATED PROPERTIES

• Acid pKa: 4.0679903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.008416043
• LogD (pH = 7.4): -1.6828755
• Log P: 1.4359084
• Molar Refractivity: 49.8943 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Optical Rotation: [α]20/D -18.5±2°, c = 1% in methanol
• Hydrophobicity(logP): 1.921

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC); 95%
• Linear Formula: C2H5CH[NHCO2C(CH3)3]CO2H

DETAILS

Sigma Aldrich - 15533

Packaging
10 g in poly bottle