(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid

C14H20N2O6 — CID 92542312

IUPAC(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H20N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10-16-12(18)6-8-14(21)22/h5-8H,1-4,9-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6+
InChIKeyWPUBWLUSKQXZNQ-CGXWXWIYSA-N
MW312.32 g/mol
LogP0.06
Rot. Bonds11

About (Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid

(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid (PubChem CID 92542312) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is (Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
PubChem CID92542312
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H20N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10-16-12(18)6-8-14(21)22/h5-8H,1-4,9-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6+
InChIKeyWPUBWLUSKQXZNQ-CGXWXWIYSA-N
XLogP0.06
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.06
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

4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(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 (Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid (CID 92542312) is (Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCCCCCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid?
The InChIKey is WPUBWLUSKQXZNQ-CGXWXWIYSA-N. The full InChI is InChI=1S/C14H20N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10-16-12(18)6-8-14(21)22/h5-8H,1-4,9-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6+.
What are the key properties of (Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid?
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid has a molecular weight of 312.32 g/mol, XLogP of 0.06, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 92542312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).