4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid

C17H23NO3 — CID 120519395

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

About 4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid

4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid (PubChem CID 120519395) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid
PubChem CID120519395
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid
SMILESC=CC(CC(=O)NC(C)(C)CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-4-13(14-8-6-5-7-9-14)12-15(19)18-17(2,3)11-10-16(20)21/h4-9,13H,1,10-12H2,2-3H3,(H,18,19)(H,20,21)
InChIKeyQONGBWWWJJHKEM-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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-(3,3-diphenylpropanoylamino)-4-methylpentanoic acid
CID 119204427
(3S)-3-phenylpent-4-enoic acid
CID 92981953
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
methyl 3-[[(3S)-3-phenylpent-4-enoyl]amino]propanoate
CID 124572872
4-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]pentanoic acid
CID 119204659
4-methyl-4-(4-phenoxybutanoylamino)pentanoic acid
CID 62041775
3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
CID 120516356
N-(2-methylbutan-2-yl)-3,3-diphenylpropanamide
CID 1292106
6-phenyloct-7-enoic acid
CID 118941596
4-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119204666
4-methyl-4-[[2-(2-phenylethoxy)acetyl]amino]pentanoic acid
CID 119204238
4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid
CID 137010233

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid (CID 120519395) is 4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid is C=CC(CC(=O)NC(C)(C)CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid?
The InChIKey is QONGBWWWJJHKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-13(14-8-6-5-7-9-14)12-15(19)18-17(2,3)11-10-16(20)21/h4-9,13H,1,10-12H2,2-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid?
4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid is sourced from PubChem (CID 120519395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).