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

C14H16FN3O3 — CID 139384620

IUPAC2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1cc(F)cc(C#N)c1)C(=O)O
InChIInChI=1S/C14H16FN3O3/c1-3-14(4-2,12(19)20)18-13(21)17-11-6-9(8-16)5-10(15)7-11/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyMTQASGMVYPBPCT-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.46
Rot. Bonds5

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

2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid (PubChem CID 139384620) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
PubChem CID139384620
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1cc(F)cc(C#N)c1)C(=O)O
InChIInChI=1S/C14H16FN3O3/c1-3-14(4-2,12(19)20)18-13(21)17-11-6-9(8-16)5-10(15)7-11/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyMTQASGMVYPBPCT-UHFFFAOYSA-N
XLogP2.46
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107368764
2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 139384614
2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107576346
2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid
CID 81293309
2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
CID 79803594
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133
2-(3-cyano-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606426
1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea
CID 175053322
2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid
CID 139384580
2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79804061
2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 79804393

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid (CID 139384620) is 2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)Nc1cc(F)cc(C#N)c1)C(=O)O.
What is the InChIKey of 2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
The InChIKey is MTQASGMVYPBPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-3-14(4-2,12(19)20)18-13(21)17-11-6-9(8-16)5-10(15)7-11/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid?
2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid has a molecular weight of 293.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 139384620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).