(Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid

C15H20N2O7 — CID 156509902

IUPAC(Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
SMILESCC1CC(=O)N(OC(=O)CCCCCNC(=O)/C=C\C(=O)O)C1=O
InChIInChI=1S/C15H20N2O7/c1-10-9-12(19)17(15(10)23)24-14(22)5-3-2-4-8-16-11(18)6-7-13(20)21/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)(H,20,21)/b7-6-
InChIKeyHMFBHAKJXLXXKC-SREVYHEPSA-N
MW340.33 g/mol
LogP0.16
Rot. Bonds9

About (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid (PubChem CID 156509902) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
PubChem CID156509902
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name(Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
SMILESCC1CC(=O)N(OC(=O)CCCCCNC(=O)/C=C\C(=O)O)C1=O
InChIInChI=1S/C15H20N2O7/c1-10-9-12(19)17(15(10)23)24-14(22)5-3-2-4-8-16-11(18)6-7-13(20)21/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)(H,20,21)/b7-6-
InChIKeyHMFBHAKJXLXXKC-SREVYHEPSA-N
XLogP0.16
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

CID 2762590
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CID 56650174
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CID 56650501
CID 56650501
CID 58661634
CID 58661634
CID 88533863
CID 88533863
CID 90047445
CID 90047445
CID 144065708
CID 144065708
CID 146387476
CID 146387476
CID 146387570
CID 146387570
CID 146438390
CID 146438390
CID 159494480
CID 159494480
CID 161932457
CID 161932457

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid (CID 156509902) is (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid is CC1CC(=O)N(OC(=O)CCCCCNC(=O)/C=C\C(=O)O)C1=O.
What is the InChIKey of (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is HMFBHAKJXLXXKC-SREVYHEPSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-10-9-12(19)17(15(10)23)24-14(22)5-3-2-4-8-16-11(18)6-7-13(20)21/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)(H,20,21)/b7-6-.
What are the key properties of (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 340.33 g/mol, XLogP of 0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 156509902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).