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

• ChemBase ID: 260909
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(=O)(N(CCC(=O)O)C(C)C)OC(C)(C)C
• Canonical SMILES: CC(N(C(=O)OC(C)(C)C)CCC(=O)O)C
• InChI: InChI=1S/C11H21NO4/c1-8(2)12(7-6-9(13)14)10(15)16-11(3,4)5/h8H,6-7H2,1-5H3,(H,13,14)
• InChIKey: KKIAMBQPKZBCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl](propan-2-yl)amino}propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)(isopropyl)amino]propanoic acid
• Synonyms: 3-{[(tert-butoxy)carbonyl](propan-2-yl)amino}propanoic acid

Database IDs

• MDL Number: MFCD06761700
• PubChem SID: 164316819
• PubChem CID: 15408230

CALCULATED PROPERTIES

• Acid pKa: 4.6567593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6781217
• LogD (pH = 7.4): -1.0995288
• Log P: 1.5786936
• Molar Refractivity: 59.6399 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.41

Product Information

• Purity: 95%