3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid

C12H15FN2O3 — CID 62668647

IUPAC3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)NCC(C)C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-7-3-4-9(5-10(7)13)15-12(18)14-6-8(2)11(16)17/h3-5,8H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyCGKBZJIWKGMCND-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.98
Rot. Bonds4

About 3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid

3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 62668647) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID62668647
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)NCC(C)C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-7-3-4-9(5-10(7)13)15-12(18)14-6-8(2)11(16)17/h3-5,8H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyCGKBZJIWKGMCND-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
3-[(4-methoxy-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62669032
3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62671152
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 62670467
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
ethyl 2-[(3-fluoro-4-methylphenyl)carbamoylamino]acetate
CID 43385057
2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid
CID 107642223
3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 63180167

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid (CID 62668647) is 3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid is Cc1ccc(NC(=O)NCC(C)C(=O)O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is CGKBZJIWKGMCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7-3-4-9(5-10(7)13)15-12(18)14-6-8(2)11(16)17/h3-5,8H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62668647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).