3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid

C14H18N2O3 — CID 113420057

IUPAC3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid
SMILESC=CCNC(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-3-8-15-14(19)16-12-6-4-11(5-7-12)10(2)9-13(17)18/h3-7,10H,1,8-9H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyYJHODTPOPZJGMU-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.57
Rot. Bonds6

About 3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid

3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid (PubChem CID 113420057) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid
PubChem CID113420057
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid
SMILESC=CCNC(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-3-8-15-14(19)16-12-6-4-11(5-7-12)10(2)9-13(17)18/h3-7,10H,1,8-9H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyYJHODTPOPZJGMU-UHFFFAOYSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(prop-2-enylcarbamoylamino)phenyl]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

3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
CID 47146192
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
1-(4-hydroxyphenyl)-3-prop-2-enylurea
CID 67731511
3-[4-(pentanoylamino)phenyl]butanoic acid
CID 113419992
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126
(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid
CID 66662832
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
4-amino-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride
CID 120559670
3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid
CID 104503002

Frequently Asked Questions

What is the IUPAC name of 3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid (CID 113420057) is 3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid is C=CCNC(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid?
The InChIKey is YJHODTPOPZJGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-8-15-14(19)16-12-6-4-11(5-7-12)10(2)9-13(17)18/h3-7,10H,1,8-9H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid?
3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid is sourced from PubChem (CID 113420057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).