(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-carbamimidamidopropanoic acid

• ChemBase ID: 38708
• Molecular Formular: C9H18N4O4
• Molecular Mass: 246.26362
• Monoisotopic Mass: 246.13280508
• SMILES: C(=N)(NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N
• Canonical SMILES: NC(=N)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N4O4/c1-9(2,3)17-8(16)13-5(6(14)15)4-12-7(10)11/h5H,4H2,1-3H3,(H,13,16)(H,14,15)(H4,10,11,12)/t5-/m0/s1
• InChIKey: XRIRURZCBWQXQP-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-carbamimidamidopropanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-carbamimidamidopropanoic acid
• Synonyms: Boc-L-2-amino-3-guanidinopropionic acid

Database IDs

• MDL Number: MFCD02682425
• PubChem SID: 161002015
• PubChem CID: 46737305

CALCULATED PROPERTIES

• Acid pKa: 3.7505069
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.2254572
• LogD (pH = 7.4): -2.2191916
• Log P: -2.219155
• Molar Refractivity: 69.2861 cm^3
• Polarizability: 22.906668 Å^3
• Polar Surface Area: 137.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false