2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid

C13H16F2N2O3 — CID 79804061

IUPAC2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-3-13(4-2,11(18)19)17-12(20)16-9-7-5-6-8(14)10(9)15/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyWDQXZLQHYBSHAX-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.73
Rot. Bonds5

About 2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid

2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid (PubChem CID 79804061) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid
PubChem CID79804061
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-3-13(4-2,11(18)19)17-12(20)16-9-7-5-6-8(14)10(9)15/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyWDQXZLQHYBSHAX-UHFFFAOYSA-N
XLogP2.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid
CID 79804632
1-(2,3-difluorophenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111926195
1-amino-3-(2,3-difluorophenyl)urea
CID 61075420
2-[(2,3-difluorophenyl)carbamoylamino]-N-ethylacetamide
CID 86856275
1-(2,3-difluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110908511
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133
2-[(2-chloro-5-methylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107627767
3-amino-N-(2,3-difluorophenyl)-3-methylbutanamide
CID 64678372
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
3-[(2,3-difluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167999
2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61207863
N-(2,3-difluorophenyl)benzamide
CID 139202270

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid (CID 79804061) is 2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)Nc1cccc(F)c1F)C(=O)O.
What is the InChIKey of 2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
The InChIKey is WDQXZLQHYBSHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-3-13(4-2,11(18)19)17-12(20)16-9-7-5-6-8(14)10(9)15/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79804061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).