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

C18H27NO6S — CID 15473939

IUPACethyl (2S,3S)-3-(cyclopentylmethyl)-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](CC1CCCC1)C(=O)SC
InChIInChI=1S/C18H27NO6S/c1-3-24-16(21)13(11-15(20)19-8-9-25-18(19)23)14(17(22)26-2)10-12-6-4-5-7-12/h12-14H,3-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyOOUYCKNHOIPCIK-KBPBESRZSA-N
MW385.48 g/mol
LogP2.62
Rot. Bonds8

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

ethyl (2S,3S)-3-(cyclopentylmethyl)-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate (PubChem CID 15473939) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(cyclopentylmethyl)-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(cyclopentylmethyl)-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate
PubChem CID15473939
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Nameethyl (2S,3S)-3-(cyclopentylmethyl)-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](CC1CCCC1)C(=O)SC
InChIInChI=1S/C18H27NO6S/c1-3-24-16(21)13(11-15(20)19-8-9-25-18(19)23)14(17(22)26-2)10-12-6-4-5-7-12/h12-14H,3-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyOOUYCKNHOIPCIK-KBPBESRZSA-N
XLogP2.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(cyclopentylmethyl)-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-(cyclopentylmethyl)-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate (CID 15473939) is ethyl (2S,3S)-3-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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](CC1CCCC1)C(=O)SC.
What is the InChIKey of ethyl (2S,3S)-3-(cyclopentylmethyl)-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate?
The InChIKey is OOUYCKNHOIPCIK-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-3-24-16(21)13(11-15(20)19-8-9-25-18(19)23)14(17(22)26-2)10-12-6-4-5-7-12/h12-14H,3-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(cyclopentylmethyl)-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate?
ethyl (2S,3S)-3-(cyclopentylmethyl)-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate has a molecular weight of 385.48 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(cyclopentylmethyl)-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate is sourced from PubChem (CID 15473939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).