2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid

C12H19NO3 — CID 24689541

IUPAC2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CC1C=CCC1)C(=O)O
InChIInChI=1S/C12H19NO3/c1-8(2)11(12(15)16)13-10(14)7-9-5-3-4-6-9/h3,5,8-9,11H,4,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJDKTVSQKRNMUNR-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.57
Rot. Bonds5

About 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid

2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid (PubChem CID 24689541) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid
PubChem CID24689541
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CC1C=CCC1)C(=O)O
InChIInChI=1S/C12H19NO3/c1-8(2)11(12(15)16)13-10(14)7-9-5-3-4-6-9/h3,5,8-9,11H,4,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJDKTVSQKRNMUNR-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.57
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

N-oleoyl leucine
CID 52922067
N-oleoyl isoleucine
CID 52922065
N-arachidonoyl alanine
CID 40846579
(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
CID 135239967
Stravidin
CID 30778
N-Arachidonoyl leucine
CID 52922066
N-Oleoyl Valine
CID 46917638
Butanoic acid, L-2-amino-4-(4-amino-2,5-cyclohexadien-1-yl)-L-isoleucyl-
CID 3086434
(2R)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic Acid
CID 11581599
(2S)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]propanoic acid
CID 44423665
(2R)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 135240011
N-arachidonoyl isoleucine
CID 52922064

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid (CID 24689541) is 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CC1C=CCC1)C(=O)O.
What is the InChIKey of 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid?
The InChIKey is JDKTVSQKRNMUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(2)11(12(15)16)13-10(14)7-9-5-3-4-6-9/h3,5,8-9,11H,4,6-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid?
2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 24689541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).