(2-acetamido-3-hydroxy-1-oxoniopropyl)azanium

C5H14N2O3+2 — CID 163895024

IUPAC(2-acetamido-3-hydroxy-1-oxoniopropyl)azanium
SMILESCC(=O)NC(CO)C([NH3+])[OH2+]
InChIInChI=1S/C5H12N2O3/c1-3(9)7-4(2-8)5(6)10/h4-5,8,10H,2,6H2,1H3,(H,7,9)/p+2
InChIKeyQEWGAQGTEBTCRM-UHFFFAOYSA-P
MW150.18 g/mol
LogP-3.22
Rot. Bonds3

About (2-acetamido-3-hydroxy-1-oxoniopropyl)azanium

(2-acetamido-3-hydroxy-1-oxoniopropyl)azanium (PubChem CID 163895024) has the molecular formula C5H14N2O3+2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (2-acetamido-3-hydroxy-1-oxoniopropyl)azanium.

Molecular Properties

Compound Name(2-acetamido-3-hydroxy-1-oxoniopropyl)azanium
PubChem CID163895024
Molecular FormulaC5H14N2O3+2
Molecular Weight150.18 g/mol
Exact Mass150.10
IUPAC Name(2-acetamido-3-hydroxy-1-oxoniopropyl)azanium
SMILESCC(=O)NC(CO)C([NH3+])[OH2+]
InChIInChI=1S/C5H12N2O3/c1-3(9)7-4(2-8)5(6)10/h4-5,8,10H,2,6H2,1H3,(H,7,9)/p+2
InChIKeyQEWGAQGTEBTCRM-UHFFFAOYSA-P
XLogP-3.22
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 5-3.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetamido-3-hydroxy-1-oxoniopropyl)azanium?
The IUPAC name of (2-acetamido-3-hydroxy-1-oxoniopropyl)azanium (CID 163895024) is (2-acetamido-3-hydroxy-1-oxoniopropyl)azanium.
What is the SMILES notation for (2-acetamido-3-hydroxy-1-oxoniopropyl)azanium?
The canonical SMILES for (2-acetamido-3-hydroxy-1-oxoniopropyl)azanium is CC(=O)NC(CO)C([NH3+])[OH2+].
What is the InChIKey of (2-acetamido-3-hydroxy-1-oxoniopropyl)azanium?
The InChIKey is QEWGAQGTEBTCRM-UHFFFAOYSA-P. The full InChI is InChI=1S/C5H12N2O3/c1-3(9)7-4(2-8)5(6)10/h4-5,8,10H,2,6H2,1H3,(H,7,9)/p+2.
What are the key properties of (2-acetamido-3-hydroxy-1-oxoniopropyl)azanium?
(2-acetamido-3-hydroxy-1-oxoniopropyl)azanium has a molecular weight of 150.18 g/mol, XLogP of -3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3-hydroxy-1-oxoniopropyl)azanium is sourced from PubChem (CID 163895024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).