2-{[(tert-butoxy)carbonyl]amino}-3-(cyclopent-1-en-1-yl)propanoic acid

• ChemBase ID: 38552
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: C1CC=C(C1)CC(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1=CCCC1
• InChI: InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9/h6,10H,4-5,7-8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: PJAZNVBLRNCMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(cyclopent-1-en-1-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(cyclopent-1-en-1-yl)propanoic acid
• Synonyms: Boc-beta-cyclopenten-1-yl-DL-alanine

Database IDs

• MDL Number: MFCD02682460
• PubChem SID: 161001859
• PubChem CID: 46737273

CALCULATED PROPERTIES

• Acid pKa: 4.120873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7934902
• LogD (pH = 7.4): -0.89837396
• Log P: 2.187328
• Molar Refractivity: 67.2937 cm^3
• Polarizability: 26.163534 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false