5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid

C19H27NO4S — CID 103739814

IUPAC5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid
SMILESCC(C)N(C(=O)OCc1ccccc1)C1(C(=O)O)CSCC(C)(C)C1
InChIInChI=1S/C19H27NO4S/c1-14(2)20(17(23)24-10-15-8-6-5-7-9-15)19(16(21)22)11-18(3,4)12-25-13-19/h5-9,14H,10-13H2,1-4H3,(H,21,22)
InChIKeyODXHDVHNOHHWQM-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.02
Rot. Bonds5

About 5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid

5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid (PubChem CID 103739814) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid
PubChem CID103739814
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid
SMILESCC(C)N(C(=O)OCc1ccccc1)C1(C(=O)O)CSCC(C)(C)C1
InChIInChI=1S/C19H27NO4S/c1-14(2)20(17(23)24-10-15-8-6-5-7-9-15)19(16(21)22)11-18(3,4)12-25-13-19/h5-9,14H,10-13H2,1-4H3,(H,21,22)
InChIKeyODXHDVHNOHHWQM-UHFFFAOYSA-N
XLogP4.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid
CID 103739811
2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid
CID 103867682
1-[cyclopropyl(phenylmethoxycarbonyl)amino]-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563637
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl N,N-dimethylcarbamate
CID 12963450
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid
CID 106822762
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate
CID 10869586

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid (CID 103739814) is 5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid is CC(C)N(C(=O)OCc1ccccc1)C1(C(=O)O)CSCC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid?
The InChIKey is ODXHDVHNOHHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-14(2)20(17(23)24-10-15-8-6-5-7-9-15)19(16(21)22)11-18(3,4)12-25-13-19/h5-9,14H,10-13H2,1-4H3,(H,21,22).
What are the key properties of 5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid?
5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid has a molecular weight of 365.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid is sourced from PubChem (CID 103739814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).