2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid

C18H27NO6 — CID 163139574

IUPAC2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CC1CCC(=O)C1CC=CCC(=O)O)C(=O)O
InChIInChI=1S/C18H27NO6/c1-3-11(2)17(18(24)25)19-15(21)10-12-8-9-14(20)13(12)6-4-5-7-16(22)23/h4-5,11-13,17H,3,6-10H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)
InChIKeyJGWHHQHWBOQVJU-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.01
Rot. Bonds10

About 2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid

2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 163139574) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid
PubChem CID163139574
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CC1CCC(=O)C1CC=CCC(=O)O)C(=O)O
InChIInChI=1S/C18H27NO6/c1-3-11(2)17(18(24)25)19-15(21)10-12-8-9-14(20)13(12)6-4-5-7-16(22)23/h4-5,11-13,17H,3,6-10H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)
InChIKeyJGWHHQHWBOQVJU-UHFFFAOYSA-N
XLogP2.01
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid (CID 163139574) is 2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CC1CCC(=O)C1CC=CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is JGWHHQHWBOQVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-3-11(2)17(18(24)25)19-15(21)10-12-8-9-14(20)13(12)6-4-5-7-16(22)23/h4-5,11-13,17H,3,6-10H2,1-2H3,(H,19,21)(H,22,23)(H,24,25).
What are the key properties of 2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 163139574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).