(2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid

C19H20N2O3S — CID 40877079

IUPAC(2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C19H20N2O3S/c22-18(23)17-7-4-12-21(17)19(24)20-15-10-8-14(9-11-15)13-25-16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeyUDEXIDXMVVSNGF-KRWDZBQOSA-N
MW356.45 g/mol
LogP4.06
Rot. Bonds5

About (2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 40877079) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID40877079
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C19H20N2O3S/c22-18(23)17-7-4-12-21(17)19(24)20-15-10-8-14(9-11-15)13-25-16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeyUDEXIDXMVVSNGF-KRWDZBQOSA-N
XLogP4.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(4-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55149678
(2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
CID 40602013
(2R)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
CID 40602011
1-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23607540
2-phenylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1332250
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid
CID 64561737
(2S)-1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185659
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
2-N-(4-fluorophenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814809
(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107642300

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 40877079) is (2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UDEXIDXMVVSNGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-18(23)17-7-4-12-21(17)19(24)20-15-10-8-14(9-11-15)13-25-16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,20,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 40877079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).