2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate

C12H24N2O3S — CID 140657768

IUPAC2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
SMILES[NH3+]CCCCCCCCC(=O)NC(CS)C(=O)[O-]
InChIInChI=1S/C12H24N2O3S/c13-8-6-4-2-1-3-5-7-11(15)14-10(9-18)12(16)17/h10,18H,1-9,13H2,(H,14,15)(H,16,17)
InChIKeyVTFGFZZGIZBHEV-UHFFFAOYSA-N
MW276.40 g/mol
LogP-0.88
Rot. Bonds11

About 2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate

2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate (PubChem CID 140657768) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Name2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
PubChem CID140657768
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
SMILES[NH3+]CCCCCCCCC(=O)NC(CS)C(=O)[O-]
InChIInChI=1S/C12H24N2O3S/c13-8-6-4-2-1-3-5-7-11(15)14-10(9-18)12(16)17/h10,18H,1-9,13H2,(H,14,15)(H,16,17)
InChIKeyVTFGFZZGIZBHEV-UHFFFAOYSA-N
XLogP-0.88
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate?
The IUPAC name of 2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate (CID 140657768) is 2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate.
What is the SMILES notation for 2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate?
The canonical SMILES for 2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate is [NH3+]CCCCCCCCC(=O)NC(CS)C(=O)[O-].
What is the InChIKey of 2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate?
The InChIKey is VTFGFZZGIZBHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c13-8-6-4-2-1-3-5-7-11(15)14-10(9-18)12(16)17/h10,18H,1-9,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate?
2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate has a molecular weight of 276.40 g/mol, XLogP of -0.88, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 140657768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).