(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

C20H29NO5S — CID 132530301

IUPAC(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@]1(C)C[C@@H](C(=O)O)N(C(=O)C(C)(C)C)[C@@H]1c1cccs1
InChIInChI=1S/C20H29NO5S/c1-18(2,3)16(24)21-12(15(22)23)11-20(7,17(25)26-19(4,5)6)14(21)13-9-8-10-27-13/h8-10,12,14H,11H2,1-7H3,(H,22,23)/t12-,14+,20-/m0/s1
InChIKeyRGZDVBVAMBCTIW-HKMRUAMVSA-N
MW395.52 g/mol
LogP3.87
Rot. Bonds3

About (2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 132530301) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is (2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID132530301
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@]1(C)C[C@@H](C(=O)O)N(C(=O)C(C)(C)C)[C@@H]1c1cccs1
InChIInChI=1S/C20H29NO5S/c1-18(2,3)16(24)21-12(15(22)23)11-20(7,17(25)26-19(4,5)6)14(21)13-9-8-10-27-13/h8-10,12,14H,11H2,1-7H3,(H,22,23)/t12-,14+,20-/m0/s1
InChIKeyRGZDVBVAMBCTIW-HKMRUAMVSA-N
XLogP3.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 132530301) is (2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)[C@@]1(C)C[C@@H](C(=O)O)N(C(=O)C(C)(C)C)[C@@H]1c1cccs1.
What is the InChIKey of (2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is RGZDVBVAMBCTIW-HKMRUAMVSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-18(2,3)16(24)21-12(15(22)23)11-20(7,17(25)26-19(4,5)6)14(21)13-9-8-10-27-13/h8-10,12,14H,11H2,1-7H3,(H,22,23)/t12-,14+,20-/m0/s1.
What are the key properties of (2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 395.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 132530301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).