3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid

C13H21NO3 — CID 60830555

IUPAC3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CC1C=CCC1
InChIInChI=1S/C13H21NO3/c1-10(2)14(8-7-13(16)17)12(15)9-11-5-3-4-6-11/h3,5,10-11H,4,6-9H2,1-2H3,(H,16,17)
InChIKeyQMWATKINQNYMPE-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.05
Rot. Bonds6

About 3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid

3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid (PubChem CID 60830555) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid
PubChem CID60830555
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CC1C=CCC1
InChIInChI=1S/C13H21NO3/c1-10(2)14(8-7-13(16)17)12(15)9-11-5-3-4-6-11/h3,5,10-11H,4,6-9H2,1-2H3,(H,16,17)
InChIKeyQMWATKINQNYMPE-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Cyclopent-2-en-1-ylacetyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258054
Ethyl-(6-methoxycarbonylcyclohex-2-en-1-yl)carbamic acid
CID 67826156
2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid
CID 69409474
2-[(2-Cyclopent-2-en-1-ylacetyl)-methylamino]acetic acid
CID 24689598
3-[(2-Cyclopent-2-en-1-ylacetyl)amino]propanoic acid
CID 24692999
1-(2-Cyclopent-2-en-1-ylacetyl)piperidine-3-carboxylic acid
CID 24710526
(3R)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperidine-3-carboxylic acid
CID 28214885
(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperidine-3-carboxylic acid
CID 28214887
(3R)-1-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperidine-3-carboxylic acid
CID 28214889
(3S)-1-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperidine-3-carboxylic acid
CID 28214891
4-[Cyclohex-3-ene-1-carbonyl(methyl)amino]butanoic acid
CID 43090138
4-[(2-Cyclopent-2-en-1-ylacetyl)-methylamino]butanoic acid
CID 43151828

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid (CID 60830555) is 3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CC1C=CCC1.
What is the InChIKey of 3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid?
The InChIKey is QMWATKINQNYMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)14(8-7-13(16)17)12(15)9-11-5-3-4-6-11/h3,5,10-11H,4,6-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid?
3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopent-2-en-1-ylacetyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).