(2S)-2-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]amino}methyl)amino}propanoic acid

• ChemBase ID: 38592
• Molecular Formular: C14H26N2O6
• Molecular Mass: 318.36604
• Monoisotopic Mass: 318.17908656
• SMILES: C(N([C@@H](C)C(=O)O)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCN([C@H](C(=O)O)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O6/c1-9(10(17)18)16(12(20)22-14(5,6)7)8-15-11(19)21-13(2,3)4/h9H,8H2,1-7H3,(H,15,19)(H,17,18)/t9-/m0/s1
• InChIKey: XJFVMNFBUVUCPX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]amino}methyl)amino}propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)({[(tert-butoxycarbonyl)amino]methyl})amino]propanoic acid
• Synonyms: Di-Boc-N-alpha-aminomethyl-L-alanine

Database IDs

• MDL Number: MFCD04974552
• PubChem SID: 161001899
• PubChem CID: 46737277

CALCULATED PROPERTIES

• Acid pKa: 3.9823148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4158083
• LogD (pH = 7.4): -1.2268493
• Log P: 1.9422767
• Molar Refractivity: 77.8993 cm^3
• Polarizability: 30.982557 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false