ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate

C14H17NO5S — CID 11186012

IUPACethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N1[C@@H](C)C(=O)OS1=O
InChIInChI=1S/C14H17NO5S/c1-3-19-14(17)12(9-11-7-5-4-6-8-11)15-10(2)13(16)20-21(15)18/h4-8,10,12H,3,9H2,1-2H3/t10-,12-,21?/m0/s1
InChIKeyIXVWQBUTVWMSFZ-WRFWYCALSA-N
MW311.36 g/mol
LogP0.99
Rot. Bonds5

About ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate

ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate (PubChem CID 11186012) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate
PubChem CID11186012
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nameethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N1[C@@H](C)C(=O)OS1=O
InChIInChI=1S/C14H17NO5S/c1-3-19-14(17)12(9-11-7-5-4-6-8-11)15-10(2)13(16)20-21(15)18/h4-8,10,12H,3,9H2,1-2H3/t10-,12-,21?/m0/s1
InChIKeyIXVWQBUTVWMSFZ-WRFWYCALSA-N
XLogP0.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate
CID 101253204
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl 2-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 139636721
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate
CID 58897697
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate
CID 135710932
ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate
CID 134085790
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate (CID 11186012) is ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N1[C@@H](C)C(=O)OS1=O.
What is the InChIKey of ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate?
The InChIKey is IXVWQBUTVWMSFZ-WRFWYCALSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-19-14(17)12(9-11-7-5-4-6-8-11)15-10(2)13(16)20-21(15)18/h4-8,10,12H,3,9H2,1-2H3/t10-,12-,21?/m0/s1.
What are the key properties of ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate?
ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate has a molecular weight of 311.36 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 11186012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).