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

C12H18N2O4 — CID 88965336

IUPAC3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid
SMILESC=CCC(NC(=O)/C=C/C)C(=O)NCCC(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-5-9(14-10(15)6-4-2)12(18)13-8-7-11(16)17/h3-4,6,9H,1,5,7-8H2,2H3,(H,13,18)(H,14,15)(H,16,17)/b6-4+
InChIKeyWZKSXGQVRSWXEE-GQCTYLIASA-N
MW254.29 g/mol
LogP0.21
Rot. Bonds8

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

3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid (PubChem CID 88965336) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid
PubChem CID88965336
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid
SMILESC=CCC(NC(=O)/C=C/C)C(=O)NCCC(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-5-9(14-10(15)6-4-2)12(18)13-8-7-11(16)17/h3-4,6,9H,1,5,7-8H2,2H3,(H,13,18)(H,14,15)(H,16,17)/b6-4+
InChIKeyWZKSXGQVRSWXEE-GQCTYLIASA-N
XLogP0.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.21
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)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid?
The IUPAC name of 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid (CID 88965336) is 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid?
The canonical SMILES for 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid is C=CCC(NC(=O)/C=C/C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid?
The InChIKey is WZKSXGQVRSWXEE-GQCTYLIASA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-5-9(14-10(15)6-4-2)12(18)13-8-7-11(16)17/h3-4,6,9H,1,5,7-8H2,2H3,(H,13,18)(H,14,15)(H,16,17)/b6-4+.
What are the key properties of 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid?
3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid is sourced from PubChem (CID 88965336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).