ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H24ClNO5S — CID 7072268

IUPACethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CSCC(=O)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24ClNO5S/c1-5-24-16(22)14(20-17(23)25-18(2,3)4)10-26-11-15(21)12-6-8-13(19)9-7-12/h6-9,14H,5,10-11H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyCLZCJXPOQUQXOZ-AWEZNQCLSA-N
MW401.91 g/mol
LogP3.71
Rot. Bonds8

About ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 7072268) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID7072268
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Nameethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CSCC(=O)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24ClNO5S/c1-5-24-16(22)14(20-17(23)25-18(2,3)4)10-26-11-15(21)12-6-8-13(19)9-7-12/h6-9,14H,5,10-11H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyCLZCJXPOQUQXOZ-AWEZNQCLSA-N
XLogP3.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072280
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 160943918
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
CID 27058985
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate
CID 69231081
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 7072268) is ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](CSCC(=O)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CLZCJXPOQUQXOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24ClNO5S/c1-5-24-16(22)14(20-17(23)25-18(2,3)4)10-26-11-15(21)12-6-8-13(19)9-7-12/h6-9,14H,5,10-11H2,1-4H3,(H,20,23)/t14-/m0/s1.
What are the key properties of ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 401.91 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 7072268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).