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

C15H25NO3S2 — CID 18602721

IUPAC(3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESC[C@H](CS)C(=O)N1[C@H](C(=O)O)C(C)(C)SC12CCCCC2
InChIInChI=1S/C15H25NO3S2/c1-10(9-20)12(17)16-11(13(18)19)14(2,3)21-15(16)7-5-4-6-8-15/h10-11,20H,4-9H2,1-3H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyRTGBJCVOXGZXHS-GHMZBOCLSA-N
MW331.50 g/mol
LogP3.02
Rot. Bonds3

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

(3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 18602721) has the molecular formula C15H25NO3S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID18602721
Molecular FormulaC15H25NO3S2
Molecular Weight331.50 g/mol
Exact Mass331.13
IUPAC Name(3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESC[C@H](CS)C(=O)N1[C@H](C(=O)O)C(C)(C)SC12CCCCC2
InChIInChI=1S/C15H25NO3S2/c1-10(9-20)12(17)16-11(13(18)19)14(2,3)21-15(16)7-5-4-6-8-15/h10-11,20H,4-9H2,1-3H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyRTGBJCVOXGZXHS-GHMZBOCLSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (CID 18602721) is (3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is C[C@H](CS)C(=O)N1[C@H](C(=O)O)C(C)(C)SC12CCCCC2.
What is the InChIKey of (3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is RTGBJCVOXGZXHS-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H25NO3S2/c1-10(9-20)12(17)16-11(13(18)19)14(2,3)21-15(16)7-5-4-6-8-15/h10-11,20H,4-9H2,1-3H3,(H,18,19)/t10-,11-/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
(3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 331.50 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-4-[(2S)-2-methyl-3-sulfanylpropanoyl]-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 18602721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).