(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid

C18H27NO5S — CID 138720589

IUPAC(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CS[C@@H]2C[C@@H](C(=O)O)N(C(O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H27NO5S/c1-18(2,3)24-17(22)19-10-14(9-15(19)16(20)21)25-11-12-5-7-13(23-4)8-6-12/h5-8,14-15,17,22H,9-11H2,1-4H3,(H,20,21)/t14-,15+,17?/m1/s1
InChIKeyDZWKIWKUQDJJAP-CKDQBVIESA-N
MW369.48 g/mol
LogP2.55
Rot. Bonds7

About (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid (PubChem CID 138720589) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
PubChem CID138720589
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CS[C@@H]2C[C@@H](C(=O)O)N(C(O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H27NO5S/c1-18(2,3)24-17(22)19-10-14(9-15(19)16(20)21)25-11-12-5-7-13(23-4)8-6-12/h5-8,14-15,17,22H,9-11H2,1-4H3,(H,20,21)/t14-,15+,17?/m1/s1
InChIKeyDZWKIWKUQDJJAP-CKDQBVIESA-N
XLogP2.55
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
CID 138720564
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
CID 14880305
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 139981215
butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 150094576
[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone
CID 67612521
(2S,4S)-4-fluoro-1-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]pyrrolidine-2-carboxylic acid
CID 167853417
(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 87831882
(2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid
CID 134298797

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid (CID 138720589) is (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid is COc1ccc(CS[C@@H]2C[C@@H](C(=O)O)N(C(O)OC(C)(C)C)C2)cc1.
What is the InChIKey of (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DZWKIWKUQDJJAP-CKDQBVIESA-N. The full InChI is InChI=1S/C18H27NO5S/c1-18(2,3)24-17(22)19-10-14(9-15(19)16(20)21)25-11-12-5-7-13(23-4)8-6-12/h5-8,14-15,17,22H,9-11H2,1-4H3,(H,20,21)/t14-,15+,17?/m1/s1.
What are the key properties of (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid has a molecular weight of 369.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138720589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).