2,5-bis({[(tert-butoxy)carbonyl]amino})-2-methylpentanoic acid

• ChemBase ID: 38717
• Molecular Formular: C16H30N2O6
• Molecular Mass: 346.4192
• Monoisotopic Mass: 346.21038669
• SMILES: C(C(C)(C(=O)O)NC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC(C(=O)O)(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H30N2O6/c1-14(2,3)23-12(21)17-10-8-9-16(7,11(19)20)18-13(22)24-15(4,5)6/h8-10H2,1-7H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: LYVBDMQVKANIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis({[(tert-butoxy)carbonyl]amino})-2-methylpentanoic acid
• IUPAC Traditional name: 2,5-bis[(tert-butoxycarbonyl)amino]-2-methylpentanoic acid
• Synonyms: Di-Boc-alpha-methyl-DL-ornithine

Database IDs

• MDL Number: MFCD04974549
• PubChem SID: 161002024
• PubChem CID: 46737306

CALCULATED PROPERTIES

• Acid pKa: 3.6008132
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.36720654
• LogD (pH = 7.4): -1.0809758
• Log P: 2.26178
• Molar Refractivity: 87.6678 cm^3
• Polarizability: 34.630604 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false