(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(cyclohexa-1,4-dien-1-yl)acetic acid

• ChemBase ID: 38519
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: C1C=CCC(=C1)[C@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C1=CCC=CC1)C(=O)O
• InChI: InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1
• InChIKey: VAJQVCXAZPZIGP-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(cyclohexa-1,4-dien-1-yl)acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](cyclohexa-1,4-dien-1-yl)acetic acid
• Synonyms: Boc-2,5-dihydro-D-phenylglycine

Database IDs

• MDL Number: MFCD01861319
• PubChem SID: 161001826
• PubChem CID: 13894741

CALCULATED PROPERTIES

• Acid pKa: 4.0163355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48750925
• LogD (pH = 7.4): -1.1683116
• Log P: 1.981314
• Molar Refractivity: 68.2563 cm^3
• Polarizability: 25.915878 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false