4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid

C13H20N2O4 — CID 79209010

IUPAC4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(=O)NC(C(=O)NC1C=CC(C(=O)O)C1)C(C)C
InChIInChI=1S/C13H20N2O4/c1-7(2)11(14-8(3)16)12(17)15-10-5-4-9(6-10)13(18)19/h4-5,7,9-11H,6H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyNLYRAZCMEBSWAL-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.29
Rot. Bonds5

About 4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79209010) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79209010
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(=O)NC(C(=O)NC1C=CC(C(=O)O)C1)C(C)C
InChIInChI=1S/C13H20N2O4/c1-7(2)11(14-8(3)16)12(17)15-10-5-4-9(6-10)13(18)19/h4-5,7,9-11H,6H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyNLYRAZCMEBSWAL-UHFFFAOYSA-N
XLogP0.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79215965
4-[(4-amino-2-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 80545224
4-[[(2R)-2-aminopentanoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 107570050
4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216208
4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79216040
4-[[(2R)-2-amino-2-phenylacetyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79209810
4-(but-2-ynoylamino)cyclopent-2-ene-1-carboxylic acid
CID 107986819
4-[1-(4-chlorophenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79193472
4-[(2-methylpiperidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216891
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 113495082
4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79192276

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79209010) is 4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid is CC(=O)NC(C(=O)NC1C=CC(C(=O)O)C1)C(C)C.
What is the InChIKey of 4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is NLYRAZCMEBSWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7(2)11(14-8(3)16)12(17)15-10-5-4-9(6-10)13(18)19/h4-5,7,9-11H,6H2,1-3H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-3-methylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79209010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).