2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid

C14H16ClN3O3 — CID 139384614

IUPAC2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc(Cl)c(C#N)c1)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-3-14(4-2,12(19)20)18-13(21)17-10-5-6-11(15)9(7-10)8-16/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyQEHQPQHOJKMWQG-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.98
Rot. Bonds5

About 2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid

2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid (PubChem CID 139384614) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid
PubChem CID139384614
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc(Cl)c(C#N)c1)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-3-14(4-2,12(19)20)18-13(21)17-10-5-6-11(15)9(7-10)8-16/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyQEHQPQHOJKMWQG-UHFFFAOYSA-N
XLogP2.98
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 139384620
2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107368764
2-[(2-chloro-5-methylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107627767
2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
CID 79803594
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-(tert-butylamino)-N-(4-chloro-3-cyanophenyl)acetamide
CID 79256372
2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
2-amino-N-(4-chloro-3-cyanophenyl)propanamide
CID 43703829
N-(4-chloro-3-cyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196264
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid (CID 139384614) is 2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)Nc1ccc(Cl)c(C#N)c1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid?
The InChIKey is QEHQPQHOJKMWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-3-14(4-2,12(19)20)18-13(21)17-10-5-6-11(15)9(7-10)8-16/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid?
2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 139384614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).