prop-2-en-1-yl (3S)-3-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 134478
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C[C@@H](CC(=O)OCC=C)NC(=O)OC(C)(C)C
• Canonical SMILES: C=CCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H21NO4/c1-6-7-16-10(14)8-9(2)13-11(15)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1
• InChIKey: PHNPFUAYVBEGAJ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl (3S)-3-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: prop-2-en-1-yl (3S)-3-[(tert-butoxycarbonyl)amino]butanoate
• Synonyms: (S)-3-(Boc-amino)butyric acid allyl ester; Boc-L-β-homoalanine allyl ester; Boc-β-Homoala-OAll; (S)-3-(Boc-氨基)丁酸烯丙基酯; Boc-L-β-高丙氨酸烯丙基酯

Database IDs

• MDL Number: MFCD01863075
• PubChem SID: 24878047; 162228754
• PubChem CID: 16216982

CALCULATED PROPERTIES

• Acid pKa: 14.882987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8753535
• LogD (pH = 7.4): 1.8753535
• Log P: 1.8753535
• Molar Refractivity: 63.9264 cm^3
• Polarizability: 25.291882 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C12H21NO4