ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate

C13H19NO6S — CID 15473921

IUPACethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate
SMILESCCOC(=O)[C@@H](CC(=O)N1CCOC1=O)[C@H](C)C(=O)SC
InChIInChI=1S/C13H19NO6S/c1-4-19-11(16)9(8(2)12(17)21-3)7-10(15)14-5-6-20-13(14)18/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyWIIIYNCSZUZBQC-IUCAKERBSA-N
MW317.36 g/mol
LogP1.06
Rot. Bonds6

About ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate

ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate (PubChem CID 15473921) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate
PubChem CID15473921
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Nameethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate
SMILESCCOC(=O)[C@@H](CC(=O)N1CCOC1=O)[C@H](C)C(=O)SC
InChIInChI=1S/C13H19NO6S/c1-4-19-11(16)9(8(2)12(17)21-3)7-10(15)14-5-6-20-13(14)18/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyWIIIYNCSZUZBQC-IUCAKERBSA-N
XLogP1.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate 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,3S)-3-(cyclopentylmethyl)-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate
CID 15473939
3-(3-ethylpentanoyl)-1,3-oxazolidin-2-one
CID 15521538
ethyl 2-(N-methylanilino)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 101139378
3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 10352137
ethyl 2-(dibenzylamino)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 102477685
3-(3-butylsulfanylbutanoyl)-1,3-oxazolidin-2-one
CID 11265081
prop-2-enyl (2S,3S)-3-methyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-pyrrol-1-ylbutanoate
CID 15473947
3-[(3R)-3-sulfanylhexanoyl]-1,3-oxazolidin-2-one
CID 102035689
methyl 3-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]sulfanylbutanoate
CID 66112828
3-[(3R)-4-methyl-3-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 11139889
3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one
CID 15890022
2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile
CID 11345675

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate?
The IUPAC name of ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate (CID 15473921) is ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate.
What is the SMILES notation for ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate?
The canonical SMILES for ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate is CCOC(=O)[C@@H](CC(=O)N1CCOC1=O)[C@H](C)C(=O)SC.
What is the InChIKey of ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate?
The InChIKey is WIIIYNCSZUZBQC-IUCAKERBSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-4-19-11(16)9(8(2)12(17)21-3)7-10(15)14-5-6-20-13(14)18/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate?
ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate has a molecular weight of 317.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate is sourced from PubChem (CID 15473921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).