4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid

C16H19N3O3 — CID 122021400

IUPAC4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H19N3O3/c1-2-9-19(16(22)18-8-4-7-15(20)21)12-14-6-3-5-13(10-14)11-17/h2-3,5-6,10H,1,4,7-9,12H2,(H,18,22)(H,20,21)
InChIKeyAUJGGTCVTKMDEM-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.12
Rot. Bonds8

About 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid

4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid (PubChem CID 122021400) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
PubChem CID122021400
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H19N3O3/c1-2-9-19(16(22)18-8-4-7-15(20)21)12-14-6-3-5-13(10-14)11-17/h2-3,5-6,10H,1,4,7-9,12H2,(H,18,22)(H,20,21)
InChIKeyAUJGGTCVTKMDEM-UHFFFAOYSA-N
XLogP2.12
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
CID 47471765
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024960
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424158
1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
CID 84589469
3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-prop-2-enylurea
CID 86864338
4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
CID 122135391
4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
CID 122021633
1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
CID 96565805
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
CID 122022564
2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264574
1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea
CID 112832255

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid (CID 122021400) is 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid is C=CCN(Cc1cccc(C#N)c1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid?
The InChIKey is AUJGGTCVTKMDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-9-19(16(22)18-8-4-7-15(20)21)12-14-6-3-5-13(10-14)11-17/h2-3,5-6,10H,1,4,7-9,12H2,(H,18,22)(H,20,21).
What are the key properties of 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid?
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 122021400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).