4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid

C16H22N2O3 — CID 122022564

IUPAC4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
SMILESC=C(C)CN(Cc1ccccc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H22N2O3/c1-13(2)11-18(12-14-7-4-3-5-8-14)16(21)17-10-6-9-15(19)20/h3-5,7-8H,1,6,9-12H2,2H3,(H,17,21)(H,19,20)
InChIKeyQWZUSYQHAVSZAY-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.64
Rot. Bonds8

About 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid

4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid (PubChem CID 122022564) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
PubChem CID122022564
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
SMILESC=C(C)CN(Cc1ccccc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H22N2O3/c1-13(2)11-18(12-14-7-4-3-5-8-14)16(21)17-10-6-9-15(19)20/h3-5,7-8H,1,6,9-12H2,2H3,(H,17,21)(H,19,20)
InChIKeyQWZUSYQHAVSZAY-UHFFFAOYSA-N
XLogP2.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid
CID 122021483
3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid
CID 122019025
4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
CID 122021633
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
CID 122021400
4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid
CID 122023092
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid
CID 122021394
4-[(2-hydroxy-6-phenylhexanoyl)amino]butanoic acid
CID 11572902

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid (CID 122022564) is 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid is C=C(C)CN(Cc1ccccc1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid?
The InChIKey is QWZUSYQHAVSZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-13(2)11-18(12-14-7-4-3-5-8-14)16(21)17-10-6-9-15(19)20/h3-5,7-8H,1,6,9-12H2,2H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid?
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).