4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid

C11H12F2N2O4 — CID 114007145

IUPAC4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2N2O4/c12-6-3-7(13)5-8(4-6)15-11(19)14-2-1-9(16)10(17)18/h3-5,9,16H,1-2H2,(H,17,18)(H2,14,15,19)
InChIKeyHKKPDZMRSXNERB-UHFFFAOYSA-N
MW274.22 g/mol
LogP0.92
Rot. Bonds5

About 4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid

4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 114007145) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID114007145
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2N2O4/c12-6-3-7(13)5-8(4-6)15-11(19)14-2-1-9(16)10(17)18/h3-5,9,16H,1-2H2,(H,17,18)(H2,14,15,19)
InChIKeyHKKPDZMRSXNERB-UHFFFAOYSA-N
XLogP0.92
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-[(2,4,6-trifluorophenyl)carbamoylamino]butanoic acid
CID 107840313
3-[(3,5-difluorophenyl)carbamoylamino]propanoic acid
CID 61189395
4-[(3,4-dichlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835081
(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838409
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840687
(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840883
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
4-[(4-ethylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838166
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841425
6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
CID 61189558
(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835130

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid (CID 114007145) is 4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)Nc1cc(F)cc(F)c1.
What is the InChIKey of 4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is HKKPDZMRSXNERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c12-6-3-7(13)5-8(4-6)15-11(19)14-2-1-9(16)10(17)18/h3-5,9,16H,1-2H2,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 274.22 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114007145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).