2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid

C13H16ClFN2O3 — CID 107368764

IUPAC2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-3-13(4-2,11(18)19)17-12(20)16-10-6-8(14)5-9(15)7-10/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAOUWRGDCOZXOLR-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.24
Rot. Bonds5

About 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid

2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid (PubChem CID 107368764) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
PubChem CID107368764
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-3-13(4-2,11(18)19)17-12(20)16-10-6-8(14)5-9(15)7-10/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAOUWRGDCOZXOLR-UHFFFAOYSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 139384620
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107368616
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107368755
2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
CID 79803594
2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107576346
2-[(3-chloro-5-fluorophenyl)carbamoylamino]acetic acid
CID 107368671
2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 139384614
2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107368668
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 107363768
2-[(2-chloro-5-methylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107627767
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107368711

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid (CID 107368764) is 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)Nc1cc(F)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
The InChIKey is AOUWRGDCOZXOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-3-13(4-2,11(18)19)17-12(20)16-10-6-8(14)5-9(15)7-10/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid has a molecular weight of 302.73 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 107368764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).