(2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C17H23NO4S — CID 22819387

IUPAC(2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(CO[C@H]2C[C@@H](C(=O)O)N(C(=O)C(C)CS)C2)cc1
InChIInChI=1S/C17H23NO4S/c1-11-3-5-13(6-4-11)9-22-14-7-15(17(20)21)18(8-14)16(19)12(2)10-23/h3-6,12,14-15,23H,7-10H2,1-2H3,(H,20,21)/t12?,14-,15-/m0/s1
InChIKeyFJQTTYHBWQOUIE-ZRNAQANOSA-N
MW337.44 g/mol
LogP2.13
Rot. Bonds6

About (2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 22819387) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID22819387
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(CO[C@H]2C[C@@H](C(=O)O)N(C(=O)C(C)CS)C2)cc1
InChIInChI=1S/C17H23NO4S/c1-11-3-5-13(6-4-11)9-22-14-7-15(17(20)21)18(8-14)16(19)12(2)10-23/h3-6,12,14-15,23H,7-10H2,1-2H3,(H,20,21)/t12?,14-,15-/m0/s1
InChIKeyFJQTTYHBWQOUIE-ZRNAQANOSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 22819387) is (2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is Cc1ccc(CO[C@H]2C[C@@H](C(=O)O)N(C(=O)C(C)CS)C2)cc1.
What is the InChIKey of (2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FJQTTYHBWQOUIE-ZRNAQANOSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-11-3-5-13(6-4-11)9-22-14-7-15(17(20)21)18(8-14)16(19)12(2)10-23/h3-6,12,14-15,23H,7-10H2,1-2H3,(H,20,21)/t12?,14-,15-/m0/s1.
What are the key properties of (2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22819387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).