(2S)-4-{[bis({[(tert-butoxy)carbonyl]amino})methylidene]amino}-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 178809
• Molecular Formular: C20H36N4O8
• Molecular Mass: 460.52184
• Monoisotopic Mass: 460.25331413
• SMILES: N(C(=NCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(=NCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H36N4O8/c1-18(2,3)30-15(27)22-12(13(25)26)10-11-21-14(23-16(28)31-19(4,5)6)24-17(29)32-20(7,8)9/h12H,10-11H2,1-9H3,(H,22,27)(H,25,26)(H2,21,23,24,28,29)/t12-/m0/s1
• InChIKey: NLJBQYVLEIKLFN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-{[bis({[(tert-butoxy)carbonyl]amino})methylidene]amino}-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-({bis[(tert-butoxycarbonyl)amino]methylidene}amino)-2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: (7S)-7-Carboxy-3-[[(1,1-dimethylethoxy)carbonyl]amino]-11,11-dimethyl-9-oxo-10-oxa-2,4,8-triazadodec-2-enoic Acid 1-(1,1-Dimethylethyl) Ester; Tri-N-Boc-L-Norarginine

Database IDs

• CAS Number: 869094-29-1
• PubChem SID: 164234719
• PubChem CID: 71752650

CALCULATED PROPERTIES

• Acid pKa: 3.4017768
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5365446
• LogD (pH = 7.4): -0.7685573
• Log P: 2.438644
• Molar Refractivity: 113.6047 cm^3
• Polarizability: 44.727024 Å^3
• Polar Surface Area: 164.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T771650

Tri-boc protected intermediate in the preparation of L-Norargenine (N661045) for use in peptide synthesis.