(Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid

C13H23N3O4 — CID 58836423

IUPAC(Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid
SMILESCNC(=O)C(CCCCNC(=O)/C=C(/C)C(=O)O)NC
InChIInChI=1S/C13H23N3O4/c1-9(13(19)20)8-11(17)16-7-5-4-6-10(14-2)12(18)15-3/h8,10,14H,4-7H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)/b9-8-
InChIKeyBQDYQRFPCRZVNW-HJWRWDBZSA-N
MW285.34 g/mol
LogP-0.36
Rot. Bonds9

About (Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid

(Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 58836423) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID58836423
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid
SMILESCNC(=O)C(CCCCNC(=O)/C=C(/C)C(=O)O)NC
InChIInChI=1S/C13H23N3O4/c1-9(13(19)20)8-11(17)16-7-5-4-6-10(14-2)12(18)15-3/h8,10,14H,4-7H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)/b9-8-
InChIKeyBQDYQRFPCRZVNW-HJWRWDBZSA-N
XLogP-0.36
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.36
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid (CID 58836423) is (Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid is CNC(=O)C(CCCCNC(=O)/C=C(/C)C(=O)O)NC.
What is the InChIKey of (Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is BQDYQRFPCRZVNW-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-9(13(19)20)8-11(17)16-7-5-4-6-10(14-2)12(18)15-3/h8,10,14H,4-7H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)/b9-8-.
What are the key properties of (Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid?
(Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 285.34 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 58836423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).