(Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid

C18H24N2O8 — CID 163800205

IUPAC(Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid
SMILESCCCCC(=O)C(NC(=O)/C=C\C(=O)O)C(NC(=O)/C=C\C(=O)O)C(=O)CC
InChIInChI=1S/C18H24N2O8/c1-3-5-6-12(22)18(20-14(24)8-10-16(27)28)17(11(21)4-2)19-13(23)7-9-15(25)26/h7-10,17-18H,3-6H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)(H,27,28)/b9-7-,10-8-
InChIKeyZOWUHMIJCGSUOS-XOHWUJONSA-N
MW396.40 g/mol
LogP-0.02
Rot. Bonds13

About (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 163800205) has the molecular formula C18H24N2O8 and a molecular weight of 396.40 g/mol. Its IUPAC name is (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid
PubChem CID163800205
Molecular FormulaC18H24N2O8
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name(Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid
SMILESCCCCC(=O)C(NC(=O)/C=C\C(=O)O)C(NC(=O)/C=C\C(=O)O)C(=O)CC
InChIInChI=1S/C18H24N2O8/c1-3-5-6-12(22)18(20-14(24)8-10-16(27)28)17(11(21)4-2)19-13(23)7-9-15(25)26/h7-10,17-18H,3-6H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)(H,27,28)/b9-7-,10-8-
InChIKeyZOWUHMIJCGSUOS-XOHWUJONSA-N
XLogP-0.02
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid
CID 139663098
but-2-enedioic acid;undecane
CID 157202832
(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
(Z)-4-(dihydroxymethylamino)-4-oxobut-2-enoic acid
CID 150067855
(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid
CID 89188175
4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
CID 154198656
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
2-methyl-3-oxoheptanal
CID 89327816
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid (CID 163800205) is (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid is CCCCC(=O)C(NC(=O)/C=C\C(=O)O)C(NC(=O)/C=C\C(=O)O)C(=O)CC.
What is the InChIKey of (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ZOWUHMIJCGSUOS-XOHWUJONSA-N. The full InChI is InChI=1S/C18H24N2O8/c1-3-5-6-12(22)18(20-14(24)8-10-16(27)28)17(11(21)4-2)19-13(23)7-9-15(25)26/h7-10,17-18H,3-6H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)(H,27,28)/b9-7-,10-8-.
What are the key properties of (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 396.40 g/mol, XLogP of -0.02, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[5-[[(Z)-3-carboxyprop-2-enoyl]amino]-3,6-dioxodecan-4-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 163800205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).