(3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid

C12H19NO3S3 — CID 13267667

IUPAC(3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESC[C@H](CS)C(=O)N1[C@H](C(=O)O)CSC12CCSCC2
InChIInChI=1S/C12H19NO3S3/c1-8(6-17)10(14)13-9(11(15)16)7-19-12(13)2-4-18-5-3-12/h8-9,17H,2-7H2,1H3,(H,15,16)/t8-,9+/m1/s1
InChIKeyCPAGNTRHTILRBX-BDAKNGLRSA-N
MW321.49 g/mol
LogP1.80
Rot. Bonds3

About (3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid

(3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 13267667) has the molecular formula C12H19NO3S3 and a molecular weight of 321.49 g/mol. Its IUPAC name is (3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID13267667
Molecular FormulaC12H19NO3S3
Molecular Weight321.49 g/mol
Exact Mass321.05
IUPAC Name(3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESC[C@H](CS)C(=O)N1[C@H](C(=O)O)CSC12CCSCC2
InChIInChI=1S/C12H19NO3S3/c1-8(6-17)10(14)13-9(11(15)16)7-19-12(13)2-4-18-5-3-12/h8-9,17H,2-7H2,1H3,(H,15,16)/t8-,9+/m1/s1
InChIKeyCPAGNTRHTILRBX-BDAKNGLRSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid (CID 13267667) is (3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid is C[C@H](CS)C(=O)N1[C@H](C(=O)O)CSC12CCSCC2.
What is the InChIKey of (3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is CPAGNTRHTILRBX-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19NO3S3/c1-8(6-17)10(14)13-9(11(15)16)7-19-12(13)2-4-18-5-3-12/h8-9,17H,2-7H2,1H3,(H,15,16)/t8-,9+/m1/s1.
What are the key properties of (3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid?
(3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 321.49 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 13267667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).