3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid

C14H22N2O4 — CID 58747514

IUPAC3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid
SMILESC=CCC(NC(=O)/C=C/C(C)C)C(=O)NCCC(=O)O
InChIInChI=1S/C14H22N2O4/c1-4-5-11(14(20)15-9-8-13(18)19)16-12(17)7-6-10(2)3/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,15,20)(H,16,17)(H,18,19)/b7-6+
InChIKeyFYZSQHCIOAOQET-VOTSOKGWSA-N
MW282.34 g/mol
LogP0.85
Rot. Bonds9

About 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid

3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid (PubChem CID 58747514) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid
PubChem CID58747514
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid
SMILESC=CCC(NC(=O)/C=C/C(C)C)C(=O)NCCC(=O)O
InChIInChI=1S/C14H22N2O4/c1-4-5-11(14(20)15-9-8-13(18)19)16-12(17)7-6-10(2)3/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,15,20)(H,16,17)(H,18,19)/b7-6+
InChIKeyFYZSQHCIOAOQET-VOTSOKGWSA-N
XLogP0.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid?
The IUPAC name of 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid (CID 58747514) is 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid?
The canonical SMILES for 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid is C=CCC(NC(=O)/C=C/C(C)C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid?
The InChIKey is FYZSQHCIOAOQET-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-5-11(14(20)15-9-8-13(18)19)16-12(17)7-6-10(2)3/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,15,20)(H,16,17)(H,18,19)/b7-6+.
What are the key properties of 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid?
3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoic acid is sourced from PubChem (CID 58747514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).