3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid

C19H25NO4S — CID 103739811

IUPAC3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid
SMILESCC1(C)CSCC(C(=O)O)(N(C(=O)OCc2ccccc2)C2CC2)C1
InChIInChI=1S/C19H25NO4S/c1-18(2)11-19(16(21)22,13-25-12-18)20(15-8-9-15)17(23)24-10-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,21,22)
InChIKeyOQIFVSFDTDMMKI-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.77
Rot. Bonds5

About 3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid

3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid (PubChem CID 103739811) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid
PubChem CID103739811
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid
SMILESCC1(C)CSCC(C(=O)O)(N(C(=O)OCc2ccccc2)C2CC2)C1
InChIInChI=1S/C19H25NO4S/c1-18(2)11-19(16(21)22,13-25-12-18)20(15-8-9-15)17(23)24-10-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,21,22)
InChIKeyOQIFVSFDTDMMKI-UHFFFAOYSA-N
XLogP3.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid
CID 103739814
1-[cyclopropyl(phenylmethoxycarbonyl)amino]-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563637
3-[cyclopropyl(phenylmethoxycarbonyl)amino]-1,5-dimethylpyrrolidine-3-carboxylic acid
CID 103805325
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983
benzyl N-methyl-N-[4-(2-oxoethyl)cyclohexyl]carbamate
CID 86589723
benzyl N-(3-aminocyclohexyl)-N-methylcarbamate
CID 138114146
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
benzyl N-(4-chlorosulfinylcyclohexyl)-N-methylcarbamate
CID 155061465
2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid
CID 103777958

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid?
The IUPAC name of 3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid (CID 103739811) is 3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid.
What is the SMILES notation for 3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid?
The canonical SMILES for 3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid is CC1(C)CSCC(C(=O)O)(N(C(=O)OCc2ccccc2)C2CC2)C1.
What is the InChIKey of 3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid?
The InChIKey is OQIFVSFDTDMMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-18(2)11-19(16(21)22,13-25-12-18)20(15-8-9-15)17(23)24-10-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid?
3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid has a molecular weight of 363.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid is sourced from PubChem (CID 103739811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).