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

C12H12ClN3O3 — CID 61266932

IUPAC2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Nc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H12ClN3O3/c1-12(2,10(17)18)16-11(19)15-8-4-3-7(6-14)9(13)5-8/h3-5H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUYLSCATWPFZWFK-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.20
Rot. Bonds3

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

2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 61266932) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID61266932
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Nc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H12ClN3O3/c1-12(2,10(17)18)16-11(19)15-8-4-3-7(6-14)9(13)5-8/h3-5H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUYLSCATWPFZWFK-UHFFFAOYSA-N
XLogP2.20
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 139384614
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 78969308
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269
4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 43348173
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572940
5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid
CID 104607066
[2-(tert-butylamino)-2-oxoethyl]-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylazanium
CID 8018484

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid (CID 61266932) is 2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid is CC(C)(NC(=O)Nc1ccc(C#N)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is UYLSCATWPFZWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-12(2,10(17)18)16-11(19)15-8-4-3-7(6-14)9(13)5-8/h3-5H,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid?
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 281.70 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 61266932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).