2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid

C15H17N3O3 — CID 139384580

IUPAC2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid
SMILESCCC(NC(=O)Nc1cccc(C#N)c1)(C(=O)O)C1CC1
InChIInChI=1S/C15H17N3O3/c1-2-15(13(19)20,11-6-7-11)18-14(21)17-12-5-3-4-10(8-12)9-16/h3-5,8,11H,2,6-7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyOPYKZLQKOVSHED-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.32
Rot. Bonds5

About 2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid

2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid (PubChem CID 139384580) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid
PubChem CID139384580
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid
SMILESCCC(NC(=O)Nc1cccc(C#N)c1)(C(=O)O)C1CC1
InChIInChI=1S/C15H17N3O3/c1-2-15(13(19)20,11-6-7-11)18-14(21)17-12-5-3-4-10(8-12)9-16/h3-5,8,11H,2,6-7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyOPYKZLQKOVSHED-UHFFFAOYSA-N
XLogP2.32
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-formamidobutanoic acid;3-(methylamino)benzonitrile
CID 142319359
3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266203
1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62526001
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107571
N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid?
The IUPAC name of 2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid (CID 139384580) is 2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid?
The canonical SMILES for 2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid is CCC(NC(=O)Nc1cccc(C#N)c1)(C(=O)O)C1CC1.
What is the InChIKey of 2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid?
The InChIKey is OPYKZLQKOVSHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-15(13(19)20,11-6-7-11)18-14(21)17-12-5-3-4-10(8-12)9-16/h3-5,8,11H,2,6-7H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid?
2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid is sourced from PubChem (CID 139384580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).