2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid

C11H11NO5 — CID 175482378

IUPAC2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid
SMILESNC(CCC(=O)C1=CC(=O)C(=O)C=C1)C(=O)O
InChIInChI=1S/C11H11NO5/c12-7(11(16)17)2-4-8(13)6-1-3-9(14)10(15)5-6/h1,3,5,7H,2,4,12H2,(H,16,17)
InChIKeyOMCOQTUSBCQOQI-UHFFFAOYSA-N
MW237.21 g/mol
LogP-0.62
Rot. Bonds5

About 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid

2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid (PubChem CID 175482378) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid
PubChem CID175482378
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid
SMILESNC(CCC(=O)C1=CC(=O)C(=O)C=C1)C(=O)O
InChIInChI=1S/C11H11NO5/c12-7(11(16)17)2-4-8(13)6-1-3-9(14)10(15)5-6/h1,3,5,7H,2,4,12H2,(H,16,17)
InChIKeyOMCOQTUSBCQOQI-UHFFFAOYSA-N
XLogP-0.62
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
CID 89338685
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2S)-2,5-diamino-5-oxopentanoic acid;gold
CID 87376233
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2-aminopentanedioic acid;hexahydrate
CID 173177476

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid (CID 175482378) is 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid is NC(CCC(=O)C1=CC(=O)C(=O)C=C1)C(=O)O.
What is the InChIKey of 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid?
The InChIKey is OMCOQTUSBCQOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c12-7(11(16)17)2-4-8(13)6-1-3-9(14)10(15)5-6/h1,3,5,7H,2,4,12H2,(H,16,17).
What are the key properties of 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid?
2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid has a molecular weight of 237.21 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 175482378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).