(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

C14H21NO5S2 — CID 18602716

IUPAC(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1[C@H](C(=O)O)CSC12CCOCC2
InChIInChI=1S/C14H21NO5S2/c1-9(7-21-10(2)16)12(17)15-11(13(18)19)8-22-14(15)3-5-20-6-4-14/h9,11H,3-8H2,1-2H3,(H,18,19)/t9-,11+/m1/s1
InChIKeyZRQMNKGHLIMEBL-KOLCDFICSA-N
MW347.46 g/mol
LogP1.44
Rot. Bonds4

About (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 18602716) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID18602716
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1[C@H](C(=O)O)CSC12CCOCC2
InChIInChI=1S/C14H21NO5S2/c1-9(7-21-10(2)16)12(17)15-11(13(18)19)8-22-14(15)3-5-20-6-4-14/h9,11H,3-8H2,1-2H3,(H,18,19)/t9-,11+/m1/s1
InChIKeyZRQMNKGHLIMEBL-KOLCDFICSA-N
XLogP1.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (CID 18602716) is (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is CC(=O)SC[C@@H](C)C(=O)N1[C@H](C(=O)O)CSC12CCOCC2.
What is the InChIKey of (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ZRQMNKGHLIMEBL-KOLCDFICSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-9(7-21-10(2)16)12(17)15-11(13(18)19)8-22-14(15)3-5-20-6-4-14/h9,11H,3-8H2,1-2H3,(H,18,19)/t9-,11+/m1/s1.
What are the key properties of (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 18602716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).