2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid

C11H12F2N2O4 — CID 61195936

IUPAC2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Nc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C11H12F2N2O4/c1-5(16)8(10(17)18)14-11(19)15-9-6(12)3-2-4-7(9)13/h2-5,8,16H,1H3,(H,17,18)(H2,14,15,19)
InChIKeyNDPRVXRJOXWBAH-UHFFFAOYSA-N
MW274.22 g/mol
LogP0.92
Rot. Bonds4

About 2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid

2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 61195936) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID61195936
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Nc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C11H12F2N2O4/c1-5(16)8(10(17)18)14-11(19)15-9-6(12)3-2-4-7(9)13/h2-5,8,16H,1H3,(H,17,18)(H2,14,15,19)
InChIKeyNDPRVXRJOXWBAH-UHFFFAOYSA-N
XLogP0.92
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
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

(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 107601941
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid
CID 61194064
2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
2-[(2-fluoro-6-methoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 65432052
2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61207863
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710
2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61181993
(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965774
(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 104965833

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 61195936) is 2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)Nc1c(F)cccc1F)C(=O)O.
What is the InChIKey of 2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is NDPRVXRJOXWBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-5(16)8(10(17)18)14-11(19)15-9-6(12)3-2-4-7(9)13/h2-5,8,16H,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 274.22 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 61195936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).