(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid

C14H21NO6S — CID 168665984

IUPAC(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@@H](C(=O)O)N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C14H21NO6S/c1-3-21-13(18)5-4-11(14(19)20)15-7-10(6-12(15)17)8-22-9(2)16/h10-11H,3-8H2,1-2H3,(H,19,20)/t10?,11-/m0/s1
InChIKeyNQDFRTMOWNIGNQ-DTIOYNMSSA-N
MW331.39 g/mol
LogP0.91
Rot. Bonds8

About (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid

(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid (PubChem CID 168665984) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid
PubChem CID168665984
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@@H](C(=O)O)N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C14H21NO6S/c1-3-21-13(18)5-4-11(14(19)20)15-7-10(6-12(15)17)8-22-9(2)16/h10-11H,3-8H2,1-2H3,(H,19,20)/t10?,11-/m0/s1
InChIKeyNQDFRTMOWNIGNQ-DTIOYNMSSA-N
XLogP0.91
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.91
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

(2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid
CID 168674822
(2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 53631901
1-[3-(Acetylthio)-2-(methoxycarbonylmethyl)propanoyl]-L-proline
CID 54112383
(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 54156201
(2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 54333296
(2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid
CID 57148060
(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]pentanedioic acid
CID 57168600
(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid
CID 57286075
3-(2,2-Dimethylpropanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 68804105
3-(2-Methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 68805930
(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 88142328
(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 88142336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid (CID 168665984) is (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)CC[C@@H](C(=O)O)N1CC(CSC(C)=O)CC1=O.
What is the InChIKey of (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is NQDFRTMOWNIGNQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-3-21-13(18)5-4-11(14(19)20)15-7-10(6-12(15)17)8-22-9(2)16/h10-11H,3-8H2,1-2H3,(H,19,20)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid?
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 331.39 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 168665984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).