sodium (2S)-2-{[(oxolan-2-ylmethyl)carbamoyl]amino}propanoate

• ChemBase ID: 244840
• Molecular Formular: C9H15N2NaO4
• Molecular Mass: 238.21617
• Monoisotopic Mass: 238.09295125
• SMILES: C(=O)(N[C@H](C(=O)[O-])C)NCC1OCCC1.[Na+]
• Canonical SMILES: O=C(N[C@H](C(=O)[O-])C)NCC1CCCO1.[Na+]
• InChI: InChI=1S/C9H16N2O4.Na/c1-6(8(12)13)11-9(14)10-5-7-3-2-4-15-7;/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14);/q;+1/p-1/t6-,7?;/m0./s1
• InChIKey: IOBLEDHJECDOOL-OXIGJRIQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-{[(oxolan-2-ylmethyl)carbamoyl]amino}propanoate
• IUPAC Traditional name: sodium (2S)-2-{[(oxolan-2-ylmethyl)carbamoyl]amino}propanoate
• Synonyms: sodium (2S)-2-{[(oxolan-2-ylmethyl)carbamoyl]amino}propanoate

Database IDs

• MDL Number: MFCD22741261
• PubChem SID: 164300750
• PubChem CID: 71757598

CALCULATED PROPERTIES

• Acid pKa: 3.9189696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.038562
• LogD (pH = 7.4): -3.6548328
• Log P: -0.45114514
• Molar Refractivity: 62.6063 cm^3
• Polarizability: 20.161871 Å^3
• Polar Surface Area: 90.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.63

Product Information

• Purity: 95%