3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

C14H18ClFN2O3 — CID 122004984

IUPAC3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC(C)c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClFN2O3/c1-8(13(19)20)7-18(3)14(21)17-9(2)12-10(15)5-4-6-11(12)16/h4-6,8-9H,7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyYFQWQNIRIDIARL-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.90
Rot. Bonds5

About 3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122004984) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is 3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122004984
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC(C)c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClFN2O3/c1-8(13(19)20)7-18(3)14(21)17-9(2)12-10(15)5-4-6-11(12)16/h4-6,8-9H,7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyYFQWQNIRIDIARL-UHFFFAOYSA-N
XLogP2.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[1-(2-chloro-6-fluorophenyl)ethylcarbamoylamino]-N,N-dimethylpropanamide
CID 91662685
2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122013382
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
2-amino-N-[1-(2-chloro-6-fluorophenyl)ethyl]pentanamide
CID 119343650
2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122005980
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122011198
2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011647
3-[2-[(2,3-dichlorobenzoyl)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 119228702

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122004984) is 3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC(C)c1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is YFQWQNIRIDIARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-8(13(19)20)7-18(3)14(21)17-9(2)12-10(15)5-4-6-11(12)16/h4-6,8-9H,7H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 316.76 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122004984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).