2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid

C14H18F2N2O3 — CID 62229449

IUPAC2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)NCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-14(2,3)11(12(19)20)18-13(21)17-7-8-4-5-9(15)6-10(8)16/h4-6,11H,7H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyLMQDJLQIRXBIBV-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.26
Rot. Bonds4

About 2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid

2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 62229449) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID62229449
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)NCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-14(2,3)11(12(19)20)18-13(21)17-7-8-4-5-9(15)6-10(8)16/h4-6,11H,7H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyLMQDJLQIRXBIBV-UHFFFAOYSA-N
XLogP2.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62227773
2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65222000
3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708034
4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002036
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839612
(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839613
3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
CID 81066849

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid (CID 62229449) is 2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)NCc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is LMQDJLQIRXBIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-14(2,3)11(12(19)20)18-13(21)17-7-8-4-5-9(15)6-10(8)16/h4-6,11H,7H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62229449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).