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

• ChemBase ID: 38709
• Molecular Formular: C9H17N3O5
• Molecular Mass: 247.24838
• Monoisotopic Mass: 247.11682066
• SMILES: C(=O)(NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N
• Canonical SMILES: NC(=O)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17N3O5/c1-9(2,3)17-8(16)12-5(6(13)14)4-11-7(10)15/h5H,4H2,1-3H3,(H,12,16)(H,13,14)(H3,10,11,15)/t5-/m0/s1
• InChIKey: OLIBIUKNOFSXFF-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682427
• PubChem SID: 161002016
• PubChem CID: 24854234

CALCULATED PROPERTIES

• Acid pKa: 3.7888052
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.4681137
• LogD (pH = 7.4): -4.022593
• Log P: -0.7551046
• Molar Refractivity: 56.692 cm^3
• Polarizability: 22.310726 Å^3
• Polar Surface Area: 130.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false