(3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H28N2O5S — CID 120626745

IUPAC(3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C)(C)CC(=O)N1CSCC1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H28N2O5S/c1-17(2,3)6-14(21)20-11-26-9-13(20)15(22)19-7-12-8-25-5-4-18(12,10-19)16(23)24/h12-13H,4-11H2,1-3H3,(H,23,24)/t12-,13?,18+/m0/s1
InChIKeyLUFYDKNOKJHEKU-TWZXDDCKSA-N
MW384.50 g/mol
LogP1.27
Rot. Bonds3

About (3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626745) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626745
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name(3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C)(C)CC(=O)N1CSCC1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H28N2O5S/c1-17(2,3)6-14(21)20-11-26-9-13(20)15(22)19-7-12-8-25-5-4-18(12,10-19)16(23)24/h12-13H,4-11H2,1-3H3,(H,23,24)/t12-,13?,18+/m0/s1
InChIKeyLUFYDKNOKJHEKU-TWZXDDCKSA-N
XLogP1.27
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 42749081
(3aS,7aS)-2-[2-(1-adamantyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628926
1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354306
(3aS,7aS)-2-(2-ethylsulfonylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628878
(3aS,7aS)-2-[3-(4-tert-butylphenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627562
(3aS,7aS)-2-(3-methylsulfanylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626602
(3aS,7aS)-2-(2-cyclopentyl-2-methylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628487
(3aS,7aS)-2-[3-(2-methoxyethoxy)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627344
(3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627516
(3aS,7aS)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628111
(3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626623
(3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629122

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120626745) is (3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC(C)(C)CC(=O)N1CSCC1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is LUFYDKNOKJHEKU-TWZXDDCKSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-17(2,3)6-14(21)20-11-26-9-13(20)15(22)19-7-12-8-25-5-4-18(12,10-19)16(23)24/h12-13H,4-11H2,1-3H3,(H,23,24)/t12-,13?,18+/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 384.50 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).