(2S)-2,6,6-triamino-5-oxohexanoic acid

C6H13N3O3 — CID 89066239

IUPAC(2S)-2,6,6-triamino-5-oxohexanoic acid
SMILESNC(N)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C6H13N3O3/c7-3(6(11)12)1-2-4(10)5(8)9/h3,5H,1-2,7-9H2,(H,11,12)/t3-/m0/s1
InChIKeyFEAGBWHWBZUBIF-VKHMYHEASA-N
MW175.19 g/mol
LogP-2.01
Rot. Bonds5

About (2S)-2,6,6-triamino-5-oxohexanoic acid

(2S)-2,6,6-triamino-5-oxohexanoic acid (PubChem CID 89066239) has the molecular formula C6H13N3O3 and a molecular weight of 175.19 g/mol. Its IUPAC name is (2S)-2,6,6-triamino-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2,6,6-triamino-5-oxohexanoic acid
PubChem CID89066239
Molecular FormulaC6H13N3O3
Molecular Weight175.19 g/mol
Exact Mass175.10
IUPAC Name(2S)-2,6,6-triamino-5-oxohexanoic acid
SMILESNC(N)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C6H13N3O3/c7-3(6(11)12)1-2-4(10)5(8)9/h3,5H,1-2,7-9H2,(H,11,12)/t3-/m0/s1
InChIKeyFEAGBWHWBZUBIF-VKHMYHEASA-N
XLogP-2.01
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2,6,6-triamino-5-oxohexanoic 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(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
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
2,5-diamino-5-oxopentanoic acid
CID 738

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6,6-triamino-5-oxohexanoic acid?
The IUPAC name of (2S)-2,6,6-triamino-5-oxohexanoic acid (CID 89066239) is (2S)-2,6,6-triamino-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2,6,6-triamino-5-oxohexanoic acid?
The canonical SMILES for (2S)-2,6,6-triamino-5-oxohexanoic acid is NC(N)C(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6,6-triamino-5-oxohexanoic acid?
The InChIKey is FEAGBWHWBZUBIF-VKHMYHEASA-N. The full InChI is InChI=1S/C6H13N3O3/c7-3(6(11)12)1-2-4(10)5(8)9/h3,5H,1-2,7-9H2,(H,11,12)/t3-/m0/s1.
What are the key properties of (2S)-2,6,6-triamino-5-oxohexanoic acid?
(2S)-2,6,6-triamino-5-oxohexanoic acid has a molecular weight of 175.19 g/mol, XLogP of -2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6,6-triamino-5-oxohexanoic acid is sourced from PubChem (CID 89066239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).