3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid

C13H16N2O3 — CID 108907171

IUPAC3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid
SMILESCc1ccc(/C=C/NC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-10-2-4-11(5-3-10)6-8-14-13(18)15-9-7-12(16)17/h2-6,8H,7,9H2,1H3,(H,16,17)(H2,14,15,18)/b8-6+
InChIKeyZLKTVEPQSYUUOD-SOFGYWHQSA-N
MW248.28 g/mol
LogP1.74
Rot. Bonds5

About 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid

3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid (PubChem CID 108907171) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid
PubChem CID108907171
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid
SMILESCc1ccc(/C=C/NC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-10-2-4-11(5-3-10)6-8-14-13(18)15-9-7-12(16)17/h2-6,8H,7,9H2,1H3,(H,16,17)(H2,14,15,18)/b8-6+
InChIKeyZLKTVEPQSYUUOD-SOFGYWHQSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907214
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108908257
6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid
CID 108907989
1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108907884
1-[(E)-2-phenylethenyl]-3-propylurea
CID 108903089
1-[(E)-2-(4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108907300
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-propylurea
CID 108908294
1-(2-hydroxy-5-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907333
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(4-methylphenyl)urea
CID 108908655
3-[(4-prop-1-enylbenzoyl)amino]propanoic acid
CID 91596650
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
2-phenylethenylcarbamic acid
CID 151881054

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid (CID 108907171) is 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid is Cc1ccc(/C=C/NC(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid?
The InChIKey is ZLKTVEPQSYUUOD-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-2-4-11(5-3-10)6-8-14-13(18)15-9-7-12(16)17/h2-6,8H,7,9H2,1H3,(H,16,17)(H2,14,15,18)/b8-6+.
What are the key properties of 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid?
3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 108907171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).