4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid

C14H18N2O3 — CID 61192607

IUPAC4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid
SMILESC=CCNC(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O3/c1-2-10-15-14(19)16-12(8-9-13(17)18)11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,17,18)(H2,15,16,19)
InChIKeyQNWXWZKYHUFOMS-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.08
Rot. Bonds7

About 4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid

4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid (PubChem CID 61192607) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid
PubChem CID61192607
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid
SMILESC=CCNC(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O3/c1-2-10-15-14(19)16-12(8-9-13(17)18)11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,17,18)(H2,15,16,19)
InChIKeyQNWXWZKYHUFOMS-UHFFFAOYSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-1-phenylbutyl)-3-prop-2-enylurea
CID 111453791
1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea
CID 75390293
4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid
CID 62273317
4-hydroxy-4-phenyl-N-prop-2-enylbutanamide
CID 112509842
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
4-[[5-(ethylamino)-5-oxopentanoyl]amino]-4-phenylbutanoic acid
CID 119201300
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid
CID 61197747
4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid
CID 119201409

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid?
The IUPAC name of 4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid (CID 61192607) is 4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid is C=CCNC(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid?
The InChIKey is QNWXWZKYHUFOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-10-15-14(19)16-12(8-9-13(17)18)11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid?
4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61192607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).