3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid

C13H17FN2O4 — CID 115428951

IUPAC3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(F)c(NC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17FN2O4/c1-13(2,11(17)18)7-15-12(19)16-10-6-8(20-3)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOKMQGAICEBMREW-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.07
Rot. Bonds5

About 3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid

3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 115428951) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID115428951
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(F)c(NC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17FN2O4/c1-13(2,11(17)18)7-15-12(19)16-10-6-8(20-3)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOKMQGAICEBMREW-UHFFFAOYSA-N
XLogP2.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159652
4-(2-fluoro-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498802
3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79624596
3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107628841
1-(2-amino-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113463029
2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid
CID 103463114
3-[(2-chloro-4-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanamide
CID 86862773
3-amino-N-(2-fluoro-5-methoxyphenyl)-2-methylbutanamide
CID 113416369
3-[(2,5-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368930
2-(aminomethyl)-N-(2-fluoro-5-methoxyphenyl)-2-methylbutanamide
CID 113270112
1-(2,4-difluorophenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213675
chloromethyl N-(2-fluoro-5-methoxyphenyl)carbamate
CID 164660390

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid (CID 115428951) is 3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid is COc1ccc(F)c(NC(=O)NCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is OKMQGAICEBMREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-13(2,11(17)18)7-15-12(19)16-10-6-8(20-3)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 284.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115428951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).