(2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid

C23H27NO4S2 — CID 22819295

IUPAC(2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CSCC(SC)C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C23H27NO4S2/c1-28-19-10-8-16(9-11-19)14-30-15-21(29-2)22(25)24-13-18(12-20(24)23(26)27)17-6-4-3-5-7-17/h3-11,18,20-21H,12-15H2,1-2H3,(H,26,27)/t18-,20-,21?/m0/s1
InChIKeyCRWILXOCHDVHRN-WZENJKSDSA-N
MW445.61 g/mol
LogP4.13
Rot. Bonds9

About (2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 22819295) has the molecular formula C23H27NO4S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
PubChem CID22819295
Molecular FormulaC23H27NO4S2
Molecular Weight445.61 g/mol
Exact Mass445.14
IUPAC Name(2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CSCC(SC)C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C23H27NO4S2/c1-28-19-10-8-16(9-11-19)14-30-15-21(29-2)22(25)24-13-18(12-20(24)23(26)27)17-6-4-3-5-7-17/h3-11,18,20-21H,12-15H2,1-2H3,(H,26,27)/t18-,20-,21?/m0/s1
InChIKeyCRWILXOCHDVHRN-WZENJKSDSA-N
XLogP4.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
(2S,4S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 22819397
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
4-phenyl-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 140531930
(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 70555482
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
CID 22958434
1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 91222217

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid (CID 22819295) is (2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid is COc1ccc(CSCC(SC)C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is CRWILXOCHDVHRN-WZENJKSDSA-N. The full InChI is InChI=1S/C23H27NO4S2/c1-28-19-10-8-16(9-11-19)14-30-15-21(29-2)22(25)24-13-18(12-20(24)23(26)27)17-6-4-3-5-7-17/h3-11,18,20-21H,12-15H2,1-2H3,(H,26,27)/t18-,20-,21?/m0/s1.
What are the key properties of (2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 445.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22819295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).