[(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium

C9H19N2O3+ — CID 7006467

IUPAC[(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium
SMILESCOC(=O)[C@H](CCCC[NH3+])NC(C)=O
InChIInChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/p+1/t8-/m0/s1
InChIKeyHHOLXTXLQMKUGJ-QMMMGPOBSA-O
MW203.26 g/mol
LogP-0.92
Rot. Bonds6

About [(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium

[(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium (PubChem CID 7006467) has the molecular formula C9H19N2O3+ and a molecular weight of 203.26 g/mol. Its IUPAC name is [(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium.

Molecular Properties

Compound Name[(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium
PubChem CID7006467
Molecular FormulaC9H19N2O3+
Molecular Weight203.26 g/mol
Exact Mass203.14
IUPAC Name[(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium
SMILESCOC(=O)[C@H](CCCC[NH3+])NC(C)=O
InChIInChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/p+1/t8-/m0/s1
InChIKeyHHOLXTXLQMKUGJ-QMMMGPOBSA-O
XLogP-0.92
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium?
The IUPAC name of [(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium (CID 7006467) is [(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium.
What is the SMILES notation for [(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium?
The canonical SMILES for [(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium is COC(=O)[C@H](CCCC[NH3+])NC(C)=O.
What is the InChIKey of [(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium?
The InChIKey is HHOLXTXLQMKUGJ-QMMMGPOBSA-O. The full InChI is InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/p+1/t8-/m0/s1.
What are the key properties of [(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium?
[(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium has a molecular weight of 203.26 g/mol, XLogP of -0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-acetamido-6-methoxy-6-oxohexyl]azanium is sourced from PubChem (CID 7006467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).