(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-(dimethylamino)pentanoic acid

• ChemBase ID: 101854
• Molecular Formular: C12H24N2O4
• Molecular Mass: 260.32996
• Monoisotopic Mass: 260.17360726
• SMILES: C(=O)(N[C@H](C(=O)O)CCCN(C)C)OC(C)(C)C
• Canonical SMILES: CN(CCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H24N2O4/c1-12(2,3)18-11(17)13-9(10(15)16)7-6-8-14(4)5/h9H,6-8H2,1-5H3,(H,13,17)(H,15,16)/t9-/m0/s1
• InChIKey: HBCLYVIARHJTTL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-(dimethylamino)pentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5-(dimethylamino)pentanoic acid
• Synonyms: (S)-2-[(tert-butoxycarbonyl)amino]-5-(dimethylamino)pentanoic acid

Database IDs

• CAS Number: 65671-54-7
• MDL Number: MFCD13151989
• PubChem SID: 162088172
• PubChem CID: 16105709

CALCULATED PROPERTIES

• Acid pKa: 3.94254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5875225
• LogD (pH = 7.4): -1.5807409
• Log P: -1.5791496
• Molar Refractivity: 68.1508 cm^3
• Polarizability: 26.82473 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%