ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

C20H26N2O6S — CID 41475292

IUPACethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[C@H]2SC[C@H](C(=O)OCC)NC2=O)cc1
InChIInChI=1S/C20H26N2O6S/c1-3-5-10-28-19(25)13-6-8-14(9-7-13)21-17(23)11-16-18(24)22-15(12-29-16)20(26)27-4-2/h6-9,15-16H,3-5,10-12H2,1-2H3,(H,21,23)(H,22,24)/t15-,16-/m1/s1
InChIKeyUULUDGTVAZNTNV-HZPDHXFCSA-N
MW422.50 g/mol
LogP2.14
Rot. Bonds9

About ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 41475292) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID41475292
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Nameethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[C@H]2SC[C@H](C(=O)OCC)NC2=O)cc1
InChIInChI=1S/C20H26N2O6S/c1-3-5-10-28-19(25)13-6-8-14(9-7-13)21-17(23)11-16-18(24)22-15(12-29-16)20(26)27-4-2/h6-9,15-16H,3-5,10-12H2,1-2H3,(H,21,23)(H,22,24)/t15-,16-/m1/s1
InChIKeyUULUDGTVAZNTNV-HZPDHXFCSA-N
XLogP2.14
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475275
ethyl (3S,6S)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557757
ethyl (3R,6R)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557721
ethyl (3S,6R)-6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281831
ethyl (3S,6R)-6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41286986
ethyl (3S,6S)-6-[2-(3-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281841
(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 41002234
ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475439
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
CID 154777176

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 41475292) is ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is CCCCOC(=O)c1ccc(NC(=O)C[C@H]2SC[C@H](C(=O)OCC)NC2=O)cc1.
What is the InChIKey of ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is UULUDGTVAZNTNV-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-3-5-10-28-19(25)13-6-8-14(9-7-13)21-17(23)11-16-18(24)22-15(12-29-16)20(26)27-4-2/h6-9,15-16H,3-5,10-12H2,1-2H3,(H,21,23)(H,22,24)/t15-,16-/m1/s1.
What are the key properties of ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 41475292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).