(2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C18H23NO5S — CID 70550161

IUPAC(2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)C(C)CCC(=O)N1CC(Sc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO5S/c1-12(18(23)24-2)8-9-16(20)19-11-14(10-15(19)17(21)22)25-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,21,22)/t12?,14?,15-/m0/s1
InChIKeyUXOAFCIYHAKJIN-ZALBZXLWSA-N
MW365.45 g/mol
LogP2.42
Rot. Bonds7

About (2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid

(2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 70550161) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID70550161
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)C(C)CCC(=O)N1CC(Sc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO5S/c1-12(18(23)24-2)8-9-16(20)19-11-14(10-15(19)17(21)22)25-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,21,22)/t12?,14?,15-/m0/s1
InChIKeyUXOAFCIYHAKJIN-ZALBZXLWSA-N
XLogP2.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 85047939
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 57323511
(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70443369
(2S,4S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 22819397
(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 67003977
azane;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;cyclohexylcyclohexane
CID 87233405
methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 122580568
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 23560156
(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 58715055
(2R,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 71753027

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 70550161) is (2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid is COC(=O)C(C)CCC(=O)N1CC(Sc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is UXOAFCIYHAKJIN-ZALBZXLWSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-12(18(23)24-2)8-9-16(20)19-11-14(10-15(19)17(21)22)25-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,21,22)/t12?,14?,15-/m0/s1.
What are the key properties of (2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
(2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70550161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).