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

• ChemBase ID: 39370
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO4/c1-6(5-7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
• InChIKey: PYNDHEONPQYIAN-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: (S)-3-((tert-Butoxycarbonyl)amino)butanoic acid; (S)-3-(Boc-amino)butyric acid; Boc-L-β-homoalanine; Boc-β-Homoala-OH; N-Boc-L-beta-homoalanine; Boc-beta-Homoala-OH; (S)-3-(Boc-amino)butyric acid; Boc-L-beta-homoalanine; (S)-3-(Boc-氨基)丁酸; Boc-L-β-高丙氨酸; (S)-3-(Boc-氨基)丁酸

Database IDs

• CAS Number: 158851-30-0
• MDL Number: MFCD00270345
• Beilstein Number: 6800577
• PubChem SID: 161002677; 24848965
• PubChem CID: 5706671

CALCULATED PROPERTIES

• Acid pKa: 4.5222983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.021742597
• LogD (pH = 7.4): -1.7926538
• Log P: 0.9982096
• Molar Refractivity: 49.9946 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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%; 95+%
• Empirical Formula (Hill Notation): C9H17NO4

DETAILS

Sigma Aldrich - 14974

Packaging
1 g in poly tube