2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid

C13H14FN3O4 — CID 82683479

IUPAC2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C13H14FN3O4/c1-21-5-4-11(12(18)19)17-13(20)16-10-3-2-9(14)6-8(10)7-15/h2-3,6,11H,4-5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHRMSOGLFNOBHIA-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.31
Rot. Bonds6

About 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid

2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid (PubChem CID 82683479) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
PubChem CID82683479
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C13H14FN3O4/c1-21-5-4-11(12(18)19)17-13(20)16-10-3-2-9(14)6-8(10)7-15/h2-3,6,11H,4-5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHRMSOGLFNOBHIA-UHFFFAOYSA-N
XLogP1.31
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561
2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62474332
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 107529838
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
CID 55076044

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid (CID 82683479) is 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)Nc1ccc(F)cc1C#N)C(=O)O.
What is the InChIKey of 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The InChIKey is HRMSOGLFNOBHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-21-5-4-11(12(18)19)17-13(20)16-10-3-2-9(14)6-8(10)7-15/h2-3,6,11H,4-5H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid has a molecular weight of 295.27 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 82683479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).