sodium 2-(4-{[(benzyloxy)carbonyl]amino}butanamido)ethane-1-sulfonate

• ChemBase ID: 181444
• Molecular Formular: C14H19N2NaO6S
• Molecular Mass: 366.36523
• Monoisotopic Mass: 366.08615162
• SMILES: S(=O)(=O)(CCNC(=O)CCCNC(=O)OCc1ccccc1)[O-].[Na+]
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H20N2O6S.Na/c17-13(15-9-10-23(19,20)21)7-4-8-16-14(18)22-11-12-5-2-1-3-6-12;/h1-3,5-6H,4,7-11H2,(H,15,17)(H,16,18)(H,19,20,21);/q;+1/p-1
• InChIKey: LMXOATLYJILIOF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(4-{[(benzyloxy)carbonyl]amino}butanamido)ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-(4-{[(benzyloxy)carbonyl]amino}butanamido)ethanesulfonate

Database IDs

• PubChem SID: 164237354
• PubChem CID: 45490395

CALCULATED PROPERTIES

• Acid pKa: -1.1128106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3985248
• LogD (pH = 7.4): -2.3985648
• Log P: -1.0549012
• Molar Refractivity: 81.4213 cm^3
• Polarizability: 32.815235 Å^3
• Polar Surface Area: 124.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Rare Derivatives of Natural Compounds