prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate

C18H27N3O6S — CID 86749745

IUPACprop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@@H]1CCNC(=O)OC(=C)CNC(C)=O
InChIInChI=1S/C18H27N3O6S/c1-5-8-26-18(25)21-11-16(28-14(4)23)9-15(21)6-7-19-17(24)27-12(2)10-20-13(3)22/h5,15-16H,1-2,6-11H2,3-4H3,(H,19,24)(H,20,22)/t15-,16-/m0/s1
InChIKeyQGSBWGBKEXDEPQ-HOTGVXAUSA-N
MW413.50 g/mol
LogP1.80
Rot. Bonds9

About prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate (PubChem CID 86749745) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
PubChem CID86749745
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Nameprop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@@H]1CCNC(=O)OC(=C)CNC(C)=O
InChIInChI=1S/C18H27N3O6S/c1-5-8-26-18(25)21-11-16(28-14(4)23)9-15(21)6-7-19-17(24)27-12(2)10-20-13(3)22/h5,15-16H,1-2,6-11H2,3-4H3,(H,19,24)(H,20,22)/t15-,16-/m0/s1
InChIKeyQGSBWGBKEXDEPQ-HOTGVXAUSA-N
XLogP1.80
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate
CID 173348159
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 56974068
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57186787
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10516543
tert-butyl (2S,4R)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10826265
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[[5-(3-oxo-3-prop-2-enoxyprop-1-enyl)-2-prop-2-enoxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 173291463
prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate
CID 86756325
prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57237021
prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57051773
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 59048594
prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 22986139

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate (CID 86749745) is prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@@H]1CCNC(=O)OC(=C)CNC(C)=O.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is QGSBWGBKEXDEPQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-5-8-26-18(25)21-11-16(28-14(4)23)9-15(21)6-7-19-17(24)27-12(2)10-20-13(3)22/h5,15-16H,1-2,6-11H2,3-4H3,(H,19,24)(H,20,22)/t15-,16-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86749745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).