4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid

C17H23NO3 — CID 120686341

IUPAC4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
SMILESC=C(C)CC(C)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-12(2)11-13(3)17(21)18-15(9-10-16(19)20)14-7-5-4-6-8-14/h4-8,13,15H,1,9-11H2,2-3H3,(H,18,21)(H,19,20)
InChIKeyHHUHHHKFPUVJFL-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.31
Rot. Bonds8

About 4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid

4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid (PubChem CID 120686341) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
PubChem CID120686341
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
SMILESC=C(C)CC(C)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-12(2)11-13(3)17(21)18-15(9-10-16(19)20)14-7-5-4-6-8-14/h4-8,13,15H,1,9-11H2,2-3H3,(H,18,21)(H,19,20)
InChIKeyHHUHHHKFPUVJFL-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
(2S)-2,4-dimethyl-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 135041041
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid
CID 120686336
4-(2,4-dimethylpent-4-enoylamino)pentanoic acid
CID 120689381
4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 119201306
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
N-(3-methyl-1-phenylbut-3-enyl)acetamide
CID 69439748
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid
CID 107144822
4-[2-(4-methoxyphenoxy)propanoylamino]-4-phenylbutanoic acid
CID 119201282

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid?
The IUPAC name of 4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid (CID 120686341) is 4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid?
The canonical SMILES for 4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid is C=C(C)CC(C)C(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid?
The InChIKey is HHUHHHKFPUVJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)11-13(3)17(21)18-15(9-10-16(19)20)14-7-5-4-6-8-14/h4-8,13,15H,1,9-11H2,2-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid?
4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 120686341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).