3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid

C12H15FN2O3 — CID 62671152

IUPAC3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCc1ccc(F)cc1NC(=O)NCC(C)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7-3-4-9(13)5-10(7)15-12(18)14-6-8(2)11(16)17/h3-5,8H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyZNQXVFIYAKLXAZ-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.98
Rot. Bonds4

About 3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid

3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 62671152) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID62671152
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCc1ccc(F)cc1NC(=O)NCC(C)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7-3-4-9(13)5-10(7)15-12(18)14-6-8(2)11(16)17/h3-5,8H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyZNQXVFIYAKLXAZ-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

2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid
CID 62813246
3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668647
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
3-chloro-N-(5-fluoro-2-methylphenyl)-2-methylpropanamide
CID 62729006
1-(5-fluoro-2-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115584022
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082
1-(2,4-difluorophenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 46859678
N'-(5-fluoro-2-methylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
CID 47669822
2-[(5-fluoro-2-methylphenyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 49277168
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea
CID 62668202
5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 107628919
1-(5-fluoro-2-methylphenyl)-3-[(1S)-1-phenylethyl]urea
CID 51944551

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid (CID 62671152) is 3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid is Cc1ccc(F)cc1NC(=O)NCC(C)C(=O)O.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is ZNQXVFIYAKLXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7-3-4-9(13)5-10(7)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-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid?
3-[(5-fluoro-2-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-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62671152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).