2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid

C14H18N2O3 — CID 126778666

IUPAC2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid
SMILESCC=CCC(NC(=O)Nc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-3-4-5-12(13(17)18)16-14(19)15-11-8-6-10(2)7-9-11/h3-4,6-9,12H,5H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUSLYPFREGZSKCL-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.54
Rot. Bonds5

About 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid

2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid (PubChem CID 126778666) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid
PubChem CID126778666
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid
SMILESCC=CCC(NC(=O)Nc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-3-4-5-12(13(17)18)16-14(19)15-11-8-6-10(2)7-9-11/h3-4,6-9,12H,5H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUSLYPFREGZSKCL-UHFFFAOYSA-N
XLogP2.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic 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

(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid
CID 120694236
1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea
CID 115629212
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea
CID 61122605
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
1-(4-methylphenyl)-3-[(E)-prop-1-enyl]urea
CID 108909389
3-(methylamino)-2-(phenylcarbamoylamino)propanoic acid
CID 44607224
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid
CID 120694217
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid?
The IUPAC name of 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid (CID 126778666) is 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid?
The canonical SMILES for 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid is CC=CCC(NC(=O)Nc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid?
The InChIKey is USLYPFREGZSKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-4-5-12(13(17)18)16-14(19)15-11-8-6-10(2)7-9-11/h3-4,6-9,12H,5H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid?
2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid is sourced from PubChem (CID 126778666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).