tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate

C16H26N2O5S — CID 88629388

IUPACtert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N[C@@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5S/c1-10(19)17-12(9-24-11(2)20)14(21)18-8-6-7-13(18)15(22)23-16(3,4)5/h12-13H,6-9H2,1-5H3,(H,17,19)/t12-,13-/m0/s1
InChIKeyFDRAWEVAYUGQQL-STQMWFEESA-N
MW358.46 g/mol
LogP1.10
Rot. Bonds5

About tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 88629388) has the molecular formula C16H26N2O5S and a molecular weight of 358.46 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID88629388
Molecular FormulaC16H26N2O5S
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Nametert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N[C@@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5S/c1-10(19)17-12(9-24-11(2)20)14(21)18-8-6-7-13(18)15(22)23-16(3,4)5/h12-13H,6-9H2,1-5H3,(H,17,19)/t12-,13-/m0/s1
InChIKeyFDRAWEVAYUGQQL-STQMWFEESA-N
XLogP1.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 81002762
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate
CID 54061465
tert-butyl (2R)-1-[2-(carbamoylamino)propanoyl]pyrrolidine-2-carboxylate
CID 81002932
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
tert-butyl (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 10715003
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
tert-butyl (2S)-1-[(2S)-2-(prop-2-enylamino)propanoyl]pyrrolidine-2-carboxylate
CID 134917740

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate (CID 88629388) is tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate is CC(=O)N[C@@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is FDRAWEVAYUGQQL-STQMWFEESA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-10(19)17-12(9-24-11(2)20)14(21)18-8-6-7-13(18)15(22)23-16(3,4)5/h12-13H,6-9H2,1-5H3,(H,17,19)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 88629388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).