4,6-diamino-5-oxooctanoic acid

C8H16N2O3 — CID 87431132

IUPAC4,6-diamino-5-oxooctanoic acid
SMILESCCC(N)C(=O)C(N)CCC(=O)O
InChIInChI=1S/C8H16N2O3/c1-2-5(9)8(13)6(10)3-4-7(11)12/h5-6H,2-4,9-10H2,1H3,(H,11,12)
InChIKeyKVYXXQATMISUDF-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.52
Rot. Bonds6

About 4,6-diamino-5-oxooctanoic acid

4,6-diamino-5-oxooctanoic acid (PubChem CID 87431132) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4,6-diamino-5-oxooctanoic acid.

Molecular Properties

Compound Name4,6-diamino-5-oxooctanoic acid
PubChem CID87431132
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name4,6-diamino-5-oxooctanoic acid
SMILESCCC(N)C(=O)C(N)CCC(=O)O
InChIInChI=1S/C8H16N2O3/c1-2-5(9)8(13)6(10)3-4-7(11)12/h5-6H,2-4,9-10H2,1H3,(H,11,12)
InChIKeyKVYXXQATMISUDF-UHFFFAOYSA-N
XLogP-0.52
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-amino-6-methyl-5-oxoheptanoic acid
CID 139478351
(4S)-4-amino-5-oxooctanoic acid
CID 90935550
2-aminopentanedioic acid
CID 611
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
CID 158042899
(4S)-4,5-diamino-5-oxopentanoic acid
CID 22802675
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(4R)-4,5-diamino-5-oxopentanoic acid
CID 5288447

Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-5-oxooctanoic acid?
The IUPAC name of 4,6-diamino-5-oxooctanoic acid (CID 87431132) is 4,6-diamino-5-oxooctanoic acid.
What is the SMILES notation for 4,6-diamino-5-oxooctanoic acid?
The canonical SMILES for 4,6-diamino-5-oxooctanoic acid is CCC(N)C(=O)C(N)CCC(=O)O.
What is the InChIKey of 4,6-diamino-5-oxooctanoic acid?
The InChIKey is KVYXXQATMISUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-2-5(9)8(13)6(10)3-4-7(11)12/h5-6H,2-4,9-10H2,1H3,(H,11,12).
What are the key properties of 4,6-diamino-5-oxooctanoic acid?
4,6-diamino-5-oxooctanoic acid has a molecular weight of 188.23 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-5-oxooctanoic acid is sourced from PubChem (CID 87431132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).