(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid

C25H27NO6S — CID 54157914

IUPAC(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESCOC=Cc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)[C@H](C)CSC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C25H27NO6S/c1-17(16-33-25(30)19-6-4-3-5-7-19)23(27)26-15-21(14-22(26)24(28)29)32-20-10-8-18(9-11-20)12-13-31-2/h3-13,17,21-22H,14-16H2,1-2H3,(H,28,29)/t17-,21+,22+/m1/s1
InChIKeyOMJMEPGFBAAESF-WTNAPCKOSA-N
MW469.56 g/mol
LogP3.95
Rot. Bonds9

About (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 54157914) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID54157914
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Name(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESCOC=Cc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)[C@H](C)CSC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C25H27NO6S/c1-17(16-33-25(30)19-6-4-3-5-7-19)23(27)26-15-21(14-22(26)24(28)29)32-20-10-8-18(9-11-20)12-13-31-2/h3-13,17,21-22H,14-16H2,1-2H3,(H,28,29)/t17-,21+,22+/m1/s1
InChIKeyOMJMEPGFBAAESF-WTNAPCKOSA-N
XLogP3.95
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 22819397
(2R,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 71753027
(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 56639309
azane;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;cyclohexylcyclohexane
CID 87233405
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)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)
CID 72727413
calcium bis((2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate)
CID 14103059
(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 88773807
(2S,4S)-4-(4-methoxyphenoxy)-1-(2-sulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 22819370
(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-ethyl-2-oxoimidazolidine-4-carboxylic acid
CID 13053998

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid (CID 54157914) is (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid is COC=Cc1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)[C@H](C)CSC(=O)c3ccccc3)C2)cc1.
What is the InChIKey of (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is OMJMEPGFBAAESF-WTNAPCKOSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-17(16-33-25(30)19-6-4-3-5-7-19)23(27)26-15-21(14-22(26)24(28)29)32-20-10-8-18(9-11-20)12-13-31-2/h3-13,17,21-22H,14-16H2,1-2H3,(H,28,29)/t17-,21+,22+/m1/s1.
What are the key properties of (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-[4-(2-methoxyethenyl)phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54157914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).