4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid

C15H20ClFN2O3 — CID 122010326

IUPAC4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
SMILESCC(C)(CNC(=O)NCCCC(=O)O)c1cccc(Cl)c1F
InChIInChI=1S/C15H20ClFN2O3/c1-15(2,10-5-3-6-11(16)13(10)17)9-19-14(22)18-8-4-7-12(20)21/h3,5-6H,4,7-9H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyDOQSDGXPQBCDLY-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.92
Rot. Bonds7

About 4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid

4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid (PubChem CID 122010326) has the molecular formula C15H20ClFN2O3 and a molecular weight of 330.79 g/mol. Its IUPAC name is 4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
PubChem CID122010326
Molecular FormulaC15H20ClFN2O3
Molecular Weight330.79 g/mol
Exact Mass330.11
IUPAC Name4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
SMILESCC(C)(CNC(=O)NCCCC(=O)O)c1cccc(Cl)c1F
InChIInChI=1S/C15H20ClFN2O3/c1-15(2,10-5-3-6-11(16)13(10)17)9-19-14(22)18-8-4-7-12(20)21/h3,5-6H,4,7-9H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyDOQSDGXPQBCDLY-UHFFFAOYSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]benzamide
CID 166218718
4-(3-chloro-2-fluoroanilino)butanoic acid
CID 28969211
2-(3-chloro-2-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 82805898
N-tert-butyl-2-(3-chloro-2-fluorophenyl)-2-methylpropan-1-amine
CID 82806549
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746
3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122000714
6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid
CID 81266022
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122000298
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
2-(3-chloro-2-fluorophenyl)-2-fluoropropanoic acid
CID 171559889
1-[2-(2-fluorophenyl)-2-methylpropyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973255

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid (CID 122010326) is 4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid is CC(C)(CNC(=O)NCCCC(=O)O)c1cccc(Cl)c1F.
What is the InChIKey of 4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid?
The InChIKey is DOQSDGXPQBCDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3/c1-15(2,10-5-3-6-11(16)13(10)17)9-19-14(22)18-8-4-7-12(20)21/h3,5-6H,4,7-9H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid?
4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid has a molecular weight of 330.79 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122010326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).