(4S)-4-{[(tert-butoxy)carbonyl]amino}-5-oxo-5-(prop-2-en-1-yloxy)pentanoic acid

• ChemBase ID: 293540
• Molecular Formular: C13H21NO6
• Molecular Mass: 287.30894
• Monoisotopic Mass: 287.1368874
• SMILES: O=C(O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC(=O)O
• InChI: InChI=1S/C13H21NO6/c1-5-8-19-11(17)9(6-7-10(15)16)14-12(18)20-13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,14,18)(H,15,16)/t9-/m0/s1
• InChIKey: SZGIRZOSVNFRDN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{[(tert-butoxy)carbonyl]amino}-5-oxo-5-(prop-2-en-1-yloxy)pentanoic acid
• IUPAC Traditional name: (4S)-4-[(tert-butoxycarbonyl)amino]-5-oxo-5-(prop-2-en-1-yloxy)pentanoic acid
• Synonyms: (S)-5-(Allyloxy)-4-((tert-butoxycarbonyl)amino)-5-oxopentanoic acid

Database IDs

• CAS Number: 132286-79-4
• MDL Number: MFCD00273402
• PubChem SID: 180679071
• PubChem CID: 57372897

CALCULATED PROPERTIES

• Acid pKa: 4.355347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2644516
• LogD (pH = 7.4): -1.4846375
• Log P: 1.4373792
• Molar Refractivity: 70.0925 cm^3
• Polarizability: 27.746593 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%