4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid

C11H18N2O7 — CID 19389848

IUPAC4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid
SMILESNC(CCC(=O)C(N)(CCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O7/c12-6(9(17)18)3-4-7(14)11(13,10(19)20)5-1-2-8(15)16/h6H,1-5,12-13H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyUEXGDHZRPNZMHR-UHFFFAOYSA-N
MW290.27 g/mol
LogP-1.22
Rot. Bonds10

About 4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid

4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid (PubChem CID 19389848) has the molecular formula C11H18N2O7 and a molecular weight of 290.27 g/mol. Its IUPAC name is 4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid.

Molecular Properties

Compound Name4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid
PubChem CID19389848
Molecular FormulaC11H18N2O7
Molecular Weight290.27 g/mol
Exact Mass290.11
IUPAC Name4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid
SMILESNC(CCC(=O)C(N)(CCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O7/c12-6(9(17)18)3-4-7(14)11(13,10(19)20)5-1-2-8(15)16/h6H,1-5,12-13H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyUEXGDHZRPNZMHR-UHFFFAOYSA-N
XLogP-1.22
TPSA181.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid
CID 21125605
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid
CID 169409392
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
2-amino-4-tritiooctanedioic acid
CID 89447650

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid?
The IUPAC name of 4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid (CID 19389848) is 4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid.
What is the SMILES notation for 4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid?
The canonical SMILES for 4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid is NC(CCC(=O)C(N)(CCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid?
The InChIKey is UEXGDHZRPNZMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O7/c12-6(9(17)18)3-4-7(14)11(13,10(19)20)5-1-2-8(15)16/h6H,1-5,12-13H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid?
4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid has a molecular weight of 290.27 g/mol, XLogP of -1.22, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid is sourced from PubChem (CID 19389848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).