2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate

C17H34N2O3S — CID 140657755

IUPAC2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
SMILES[NH3+]CCCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-]
InChIInChI=1S/C17H34N2O3S/c18-13-10-8-6-4-2-1-3-5-7-9-11-16(20)19-15(12-14-23)17(21)22/h15,23H,1-14,18H2,(H,19,20)(H,21,22)
InChIKeyRRZBRBNSPFFILM-UHFFFAOYSA-N
MW346.54 g/mol
LogP1.07
Rot. Bonds16

About 2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate

2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate (PubChem CID 140657755) has the molecular formula C17H34N2O3S and a molecular weight of 346.54 g/mol. Its IUPAC name is 2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate.

Molecular Properties

Compound Name2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
PubChem CID140657755
Molecular FormulaC17H34N2O3S
Molecular Weight346.54 g/mol
Exact Mass346.23
IUPAC Name2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
SMILES[NH3+]CCCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-]
InChIInChI=1S/C17H34N2O3S/c18-13-10-8-6-4-2-1-3-5-7-9-11-16(20)19-15(12-14-23)17(21)22/h15,23H,1-14,18H2,(H,19,20)(H,21,22)
InChIKeyRRZBRBNSPFFILM-UHFFFAOYSA-N
XLogP1.07
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 51.07
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-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate?
The IUPAC name of 2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate (CID 140657755) is 2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate.
What is the SMILES notation for 2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate?
The canonical SMILES for 2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate is [NH3+]CCCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-].
What is the InChIKey of 2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate?
The InChIKey is RRZBRBNSPFFILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3S/c18-13-10-8-6-4-2-1-3-5-7-9-11-16(20)19-15(12-14-23)17(21)22/h15,23H,1-14,18H2,(H,19,20)(H,21,22).
What are the key properties of 2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate?
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate has a molecular weight of 346.54 g/mol, XLogP of 1.07, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate is sourced from PubChem (CID 140657755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).