2-{[bis({[(tert-butoxy)carbonyl]amino})methylidene]amino}acetic acid

• ChemBase ID: 139144
• Molecular Formular: C13H23N3O6
• Molecular Mass: 317.33822
• Monoisotopic Mass: 317.15868547
• SMILES: CC(C)(C)OC(=O)NC(=NCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(=NCC(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23N3O6/c1-12(2,3)21-10(19)15-9(14-7-8(17)18)16-11(20)22-13(4,5)6/h7H2,1-6H3,(H,17,18)(H2,14,15,16,19,20)
• InChIKey: ZJYJFQDYIMDGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[bis({[(tert-butoxy)carbonyl]amino})methylidene]amino}acetic acid
• IUPAC Traditional name: ({bis[(tert-butoxycarbonyl)amino]methylidene}amino)acetic acid
• Synonyms: N-(N,N′-Di-Boc-guanyl)glycine; 1,3-Di-Boc-2-(carboxymethyl)guanidine; N-(N,N′-二-Boc-脒基)甘氨酸; 1,3-二-Boc-2-(羧基甲基)胍

Database IDs

• CAS Number: 158478-76-3
• MDL Number: MFCD06201018
• PubChem SID: 162233392; 24888244
• PubChem CID: 16218588

CALCULATED PROPERTIES

• Acid pKa: 3.9661503
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.12954445
• LogD (pH = 7.4): -1.5078511
• Log P: 1.6742052
• Molar Refractivity: 76.1712 cm^3
• Polarizability: 29.920837 Å^3
• Polar Surface Area: 126.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C13H23N3O6

DETAILS

Sigma Aldrich - 84656

Other Notes
Guanidinylation reagent1