13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid

C17H29NO4S — CID 19930830

IUPAC13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid
SMILESCC(=O)SCC1CCCCCCCCCCC(C(=O)O)NC1=O
InChIInChI=1S/C17H29NO4S/c1-13(19)23-12-14-10-8-6-4-2-3-5-7-9-11-15(17(21)22)18-16(14)20/h14-15H,2-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyFPLFOSZPXQLAKF-UHFFFAOYSA-N
MW343.49 g/mol
LogP3.37
Rot. Bonds3

About 13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid

13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid (PubChem CID 19930830) has the molecular formula C17H29NO4S and a molecular weight of 343.49 g/mol. Its IUPAC name is 13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid.

Molecular Properties

Compound Name13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid
PubChem CID19930830
Molecular FormulaC17H29NO4S
Molecular Weight343.49 g/mol
Exact Mass343.18
IUPAC Name13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid
SMILESCC(=O)SCC1CCCCCCCCCCC(C(=O)O)NC1=O
InChIInChI=1S/C17H29NO4S/c1-13(19)23-12-14-10-8-6-4-2-3-5-7-9-11-15(17(21)22)18-16(14)20/h14-15H,2-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyFPLFOSZPXQLAKF-UHFFFAOYSA-N
XLogP3.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid?
The IUPAC name of 13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid (CID 19930830) is 13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid.
What is the SMILES notation for 13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid?
The canonical SMILES for 13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid is CC(=O)SCC1CCCCCCCCCCC(C(=O)O)NC1=O.
What is the InChIKey of 13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid?
The InChIKey is FPLFOSZPXQLAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4S/c1-13(19)23-12-14-10-8-6-4-2-3-5-7-9-11-15(17(21)22)18-16(14)20/h14-15H,2-12H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid?
13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid has a molecular weight of 343.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(acetylsulfanylmethyl)-14-oxo-azacyclotetradecane-2-carboxylic acid is sourced from PubChem (CID 19930830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).