methyl (2S)-6-amino-2-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 289779
• Molecular Formular: C12H24N2O4
• Molecular Mass: 260.32996
• Monoisotopic Mass: 260.17360726
• SMILES: O=C(OC)[C@@H](NC(=O)OC(C)(C)C)CCCCN
• Canonical SMILES: NCCCC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O4/c1-12(2,3)18-11(16)14-9(10(15)17-4)7-5-6-8-13/h9H,5-8,13H2,1-4H3,(H,14,16)/t9-/m0/s1
• InChIKey: UEBNVLLIWJWEKV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-6-amino-2-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: methyl (2S)-6-amino-2-[(tert-butoxycarbonyl)amino]hexanoate
• Synonyms: (S)-Methyl 6-amino-2-((tert-butoxycarbonyl)amino)hexanoate

Database IDs

• CAS Number: 55757-60-3
• MDL Number: MFCD03428465
• PubChem SID: 180675310
• PubChem CID: 7018772

CALCULATED PROPERTIES

• Acid pKa: 13.645681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0966072
• LogD (pH = 7.4): -1.676783
• Log P: 0.9273794
• Molar Refractivity: 67.4516 cm^3
• Polarizability: 27.068676 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%