(E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid

C18H26N2O8 — CID 18730714

IUPAC(E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)CCCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C18H26N2O8/c1-2-3-11-20(15(22)6-7-16(23)24)12-10-19-14(21)5-4-13-28-18(27)9-8-17(25)26/h6-9H,2-5,10-13H2,1H3,(H,19,21)(H,23,24)(H,25,26)/b7-6+,9-8+
InChIKeyIKMLEHHGYSDNOS-BLHCBFLLSA-N
MW398.41 g/mol
LogP0.34
Rot. Bonds14

About (E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 18730714) has the molecular formula C18H26N2O8 and a molecular weight of 398.41 g/mol. Its IUPAC name is (E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID18730714
Molecular FormulaC18H26N2O8
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Name(E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)CCCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C18H26N2O8/c1-2-3-11-20(15(22)6-7-16(23)24)12-10-19-14(21)5-4-13-28-18(27)9-8-17(25)26/h6-9H,2-5,10-13H2,1H3,(H,19,21)(H,23,24)(H,25,26)/b7-6+,9-8+
InChIKeyIKMLEHHGYSDNOS-BLHCBFLLSA-N
XLogP0.34
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid (CID 18730714) is (E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid is CCCCN(CCNC(=O)CCCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is IKMLEHHGYSDNOS-BLHCBFLLSA-N. The full InChI is InChI=1S/C18H26N2O8/c1-2-3-11-20(15(22)6-7-16(23)24)12-10-19-14(21)5-4-13-28-18(27)9-8-17(25)26/h6-9H,2-5,10-13H2,1H3,(H,19,21)(H,23,24)(H,25,26)/b7-6+,9-8+.
What are the key properties of (E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 398.41 g/mol, XLogP of 0.34, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[butyl-[2-[4-[(E)-3-carboxyprop-2-enoyl]oxybutanoylamino]ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).