(Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid

C16H24N2O7 — CID 146438390

IUPAC(Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
SMILESCC(CC=O)C(=O)N(C)OC(=O)CCCCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H24N2O7/c1-12(9-11-19)16(24)18(2)25-15(23)6-4-3-5-10-17-13(20)7-8-14(21)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,17,20)(H,21,22)/b8-7-
InChIKeySPNWKYQRKJZGBD-FPLPWBNLSA-N
MW356.38 g/mol
LogP0.45
Rot. Bonds11

About (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid (PubChem CID 146438390) has the molecular formula C16H24N2O7 and a molecular weight of 356.38 g/mol. Its IUPAC name is (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
PubChem CID146438390
Molecular FormulaC16H24N2O7
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name(Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
SMILESCC(CC=O)C(=O)N(C)OC(=O)CCCCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H24N2O7/c1-12(9-11-19)16(24)18(2)25-15(23)6-4-3-5-10-17-13(20)7-8-14(21)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,17,20)(H,21,22)/b8-7-
InChIKeySPNWKYQRKJZGBD-FPLPWBNLSA-N
XLogP0.45
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
CID 137446019
(Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
CID 156509902

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid (CID 146438390) is (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid is CC(CC=O)C(=O)N(C)OC(=O)CCCCCNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is SPNWKYQRKJZGBD-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H24N2O7/c1-12(9-11-19)16(24)18(2)25-15(23)6-4-3-5-10-17-13(20)7-8-14(21)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,17,20)(H,21,22)/b8-7-.
What are the key properties of (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 356.38 g/mol, XLogP of 0.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[6-[methyl-(2-methyl-4-oxobutanoyl)amino]oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 146438390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).