4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid

C14H23N3O4 — CID 79191672

IUPAC4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCCC(C)NC(=O)CCNC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C14H23N3O4/c1-3-9(2)16-12(18)6-7-15-14(21)17-11-5-4-10(8-11)13(19)20/h4-5,9-11H,3,6-8H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeySIPBMMKQBKPURH-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.62
Rot. Bonds7

About 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79191672) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79191672
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCCC(C)NC(=O)CCNC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C14H23N3O4/c1-3-9(2)16-12(18)6-7-15-14(21)17-11-5-4-10(8-11)13(19)20/h4-5,9-11H,3,6-8H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeySIPBMMKQBKPURH-UHFFFAOYSA-N
XLogP0.62
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.62
H-Bond Donors ≤ 54
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 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79191672) is 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid is CCC(C)NC(=O)CCNC(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is SIPBMMKQBKPURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-3-9(2)16-12(18)6-7-15-14(21)17-11-5-4-10(8-11)13(19)20/h4-5,9-11H,3,6-8H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21).
What are the key properties of 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79191672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).