2-amino-3,4,5-trihydroxyhexanal

C6H13NO4 — CID 22647636

IUPAC2-amino-3,4,5-trihydroxyhexanal
SMILESCC(O)C(O)C(O)C(N)C=O
InChIInChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3
InChIKeyNTBYIQWZAVDRHA-UHFFFAOYSA-N
MW163.17 g/mol
LogP-2.38
Rot. Bonds4

About 2-amino-3,4,5-trihydroxyhexanal

2-amino-3,4,5-trihydroxyhexanal (PubChem CID 22647636) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is 2-amino-3,4,5-trihydroxyhexanal.

Molecular Properties

Compound Name2-amino-3,4,5-trihydroxyhexanal
PubChem CID22647636
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name2-amino-3,4,5-trihydroxyhexanal
SMILESCC(O)C(O)C(O)C(N)C=O
InChIInChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3
InChIKeyNTBYIQWZAVDRHA-UHFFFAOYSA-N
XLogP-2.38
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-amino-3,4,5-trihydroxyhexanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4,5-trihydroxyhexanal?
The IUPAC name of 2-amino-3,4,5-trihydroxyhexanal (CID 22647636) is 2-amino-3,4,5-trihydroxyhexanal.
What is the SMILES notation for 2-amino-3,4,5-trihydroxyhexanal?
The canonical SMILES for 2-amino-3,4,5-trihydroxyhexanal is CC(O)C(O)C(O)C(N)C=O.
What is the InChIKey of 2-amino-3,4,5-trihydroxyhexanal?
The InChIKey is NTBYIQWZAVDRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3.
What are the key properties of 2-amino-3,4,5-trihydroxyhexanal?
2-amino-3,4,5-trihydroxyhexanal has a molecular weight of 163.17 g/mol, XLogP of -2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,4,5-trihydroxyhexanal is sourced from PubChem (CID 22647636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).