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

• ChemBase ID: 162643
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C=CCOC(=O)[C@H](CO)NC(=O)OC(C)(C)C
• Canonical SMILES: OC[C@@H](C(=O)OCC=C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-5-6-16-9(14)8(7-13)12-10(15)17-11(2,3)4/h5,8,13H,1,6-7H2,2-4H3,(H,12,15)/t8-/m0/s1
• InChIKey: UXCJZSOZYIDKFL-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate
• IUPAC Traditional name: prop-2-en-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-hydroxypropanoate
• Synonyms: N-[(1,1-Dimethylethoxy)carbonyl]-L-serine 2-Propen-1-yl Ester; N-t-Boc-L-serine Allyl Ester

Database IDs

• CAS Number: 143966-57-8
• PubChem SID: 162256778
• PubChem CID: 11356996

CALCULATED PROPERTIES

• Acid pKa: 13.228045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.74362
• LogD (pH = 7.4): 0.7436194
• Log P: 0.74362
• Molar Refractivity: 60.8458 cm^3
• Polarizability: 24.128956 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator