3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid

C18H29NO4 — CID 72731596

IUPAC3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid
SMILESCCC=CCC1C(=O)CCC1CC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyIBZYPBGPOGJMBF-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.94
Rot. Bonds9

About 3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid

3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid (PubChem CID 72731596) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid
PubChem CID72731596
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid
SMILESCCC=CCC1C(=O)CCC1CC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyIBZYPBGPOGJMBF-UHFFFAOYSA-N
XLogP2.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid (CID 72731596) is 3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid is CCC=CCC1C(=O)CCC1CC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid?
The InChIKey is IBZYPBGPOGJMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid?
3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid has a molecular weight of 323.43 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 72731596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).