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

C14H18ClFN2O3 — CID 107368616

IUPAC3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Nc1cc(F)cc(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18ClFN2O3/c1-13(2,11(19)20)14(3,4)18-12(21)17-10-6-8(15)5-9(16)7-10/h5-7H,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyAZIJUUQKRMCHDI-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.49
Rot. Bonds4

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

3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 107368616) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
PubChem CID107368616
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Nc1cc(F)cc(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18ClFN2O3/c1-13(2,11(19)20)14(3,4)18-12(21)17-10-6-8(15)5-9(16)7-10/h5-7H,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyAZIJUUQKRMCHDI-UHFFFAOYSA-N
XLogP3.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107368764
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107368755
3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265962
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107368711
3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107576678
2-[(3-chloro-5-fluorophenyl)carbamoylamino]acetic acid
CID 107368671
1-(3-chloro-5-fluorophenyl)-3-(3-fluoro-5-methoxyphenyl)urea
CID 172732018
2-amino-N-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 107365572
2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 107363768
2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107368668
5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid
CID 107368743
3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107605756

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (CID 107368616) is 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)Nc1cc(F)cc(Cl)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is AZIJUUQKRMCHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-13(2,11(19)20)14(3,4)18-12(21)17-10-6-8(15)5-9(16)7-10/h5-7H,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 316.76 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 107368616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).