4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid

C16H24N2O6 — CID 54461920

IUPAC4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCCCCCCCNC(=O)C=CC(=O)O
InChIInChI=1S/C16H24N2O6/c19-13(7-9-15(21)22)17-11-5-3-1-2-4-6-12-18-14(20)8-10-16(23)24/h7-10H,1-6,11-12H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)
InChIKeyXCEPONXXVWSGJI-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.84
Rot. Bonds13

About 4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid

4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid (PubChem CID 54461920) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
PubChem CID54461920
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCCCCCCCNC(=O)C=CC(=O)O
InChIInChI=1S/C16H24N2O6/c19-13(7-9-15(21)22)17-11-5-3-1-2-4-6-12-18-14(20)8-10-16(23)24/h7-10H,1-6,11-12H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)
InChIKeyXCEPONXXVWSGJI-UHFFFAOYSA-N
XLogP0.84
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
CID 106840396
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid
CID 101277205
(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
CID 82036763
(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
CID 130160499

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid (CID 54461920) is 4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NCCCCCCCCNC(=O)C=CC(=O)O.
What is the InChIKey of 4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid?
The InChIKey is XCEPONXXVWSGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6/c19-13(7-9-15(21)22)17-11-5-3-1-2-4-6-12-18-14(20)8-10-16(23)24/h7-10H,1-6,11-12H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24).
What are the key properties of 4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid?
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid has a molecular weight of 340.38 g/mol, XLogP of 0.84, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54461920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).