4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoic acid

• ChemBase ID: 54806
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: C(=O)([C@@H](C(CO)(C)C)O)NCCCC(=O)O
• Canonical SMILES: OCC([C@H](C(=O)NCCCC(=O)O)O)(C)C
• InChI: InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1
• InChIKey: SBBDHANTMHIRGW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoic acid
• Synonyms: 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]-butanoic acid

Database IDs

• CAS Number: 18679-90-8
• MDL Number: MFCD00459548
• PubChem SID: 162059569
• PubChem CID: 28281

CALCULATED PROPERTIES

• Acid pKa: 4.374686
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.2217011
• LogD (pH = 7.4): -3.974103
• Log P: -1.0667139
• Molar Refractivity: 56.2661 cm^3
• Polarizability: 22.253288 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false