(2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid

C18H23NO6S — CID 12773835

IUPAC(2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CCSC(C)=O)cc1OC
InChIInChI=1S/C18H23NO6S/c1-11(20)26-9-8-17(21)19-13(5-6-14(19)18(22)23)12-4-7-15(24-2)16(10-12)25-3/h4,7,10,13-14H,5-6,8-9H2,1-3H3,(H,22,23)/t13-,14+/m1/s1
InChIKeyGAGLKZHXJRYXRK-KGLIPLIRSA-N
MW381.45 g/mol
LogP2.49
Rot. Bonds7

About (2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 12773835) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is (2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID12773835
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name(2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CCSC(C)=O)cc1OC
InChIInChI=1S/C18H23NO6S/c1-11(20)26-9-8-17(21)19-13(5-6-14(19)18(22)23)12-4-7-15(24-2)16(10-12)25-3/h4,7,10,13-14H,5-6,8-9H2,1-3H3,(H,22,23)/t13-,14+/m1/s1
InChIKeyGAGLKZHXJRYXRK-KGLIPLIRSA-N
XLogP2.49
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid (CID 12773835) is (2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid is COc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CCSC(C)=O)cc1OC.
What is the InChIKey of (2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GAGLKZHXJRYXRK-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-11(20)26-9-8-17(21)19-13(5-6-14(19)18(22)23)12-4-7-15(24-2)16(10-12)25-3/h4,7,10,13-14H,5-6,8-9H2,1-3H3,(H,22,23)/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(3-acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12773835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).