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

C17H27NO4S2 — CID 18602720

IUPAC(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1[C@H](C(=O)O)C(C)(C)SC12CCCCC2
InChIInChI=1S/C17H27NO4S2/c1-11(10-23-12(2)19)14(20)18-13(15(21)22)16(3,4)24-17(18)8-6-5-7-9-17/h11,13H,5-10H2,1-4H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyCOOKMDSGFFOKLQ-DGCLKSJQSA-N
MW373.54 g/mol
LogP3.37
Rot. Bonds4

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

(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 18602720) has the molecular formula C17H27NO4S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID18602720
Molecular FormulaC17H27NO4S2
Molecular Weight373.54 g/mol
Exact Mass373.14
IUPAC Name(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1[C@H](C(=O)O)C(C)(C)SC12CCCCC2
InChIInChI=1S/C17H27NO4S2/c1-11(10-23-12(2)19)14(20)18-13(15(21)22)16(3,4)24-17(18)8-6-5-7-9-17/h11,13H,5-10H2,1-4H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyCOOKMDSGFFOKLQ-DGCLKSJQSA-N
XLogP3.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (CID 18602720) is (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-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)C(C)(C)SC12CCCCC2.
What is the InChIKey of (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is COOKMDSGFFOKLQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H27NO4S2/c1-11(10-23-12(2)19)14(20)18-13(15(21)22)16(3,4)24-17(18)8-6-5-7-9-17/h11,13H,5-10H2,1-4H3,(H,21,22)/t11-,13-/m1/s1.
What are the key properties of (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
(3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 373.54 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2,2-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 18602720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).