5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid

C14H17NO4S — CID 79950971

IUPAC5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
SMILESCC1CC(NC(=O)OCc2ccccc2)(C(=O)O)CS1
InChIInChI=1S/C14H17NO4S/c1-10-7-14(9-20-10,12(16)17)15-13(18)19-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyWYQPYENOOCZTMG-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.26
Rot. Bonds4

About 5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid

5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid (PubChem CID 79950971) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
PubChem CID79950971
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
SMILESCC1CC(NC(=O)OCc2ccccc2)(C(=O)O)CS1
InChIInChI=1S/C14H17NO4S/c1-10-7-14(9-20-10,12(16)17)15-13(18)19-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyWYQPYENOOCZTMG-UHFFFAOYSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid
CID 165495132
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 130546064
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid?
The IUPAC name of 5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid (CID 79950971) is 5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid is CC1CC(NC(=O)OCc2ccccc2)(C(=O)O)CS1.
What is the InChIKey of 5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid?
The InChIKey is WYQPYENOOCZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10-7-14(9-20-10,12(16)17)15-13(18)19-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid?
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 79950971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).