(2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid

C12H13NO4S — CID 86582940

IUPAC(2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)c1ccccc1S[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C12H13NO4S/c14-11(15)8-3-1-2-4-10(8)18-7-5-9(12(16)17)13-6-7/h1-4,7,9,13H,5-6H2,(H,14,15)(H,16,17)/t7-,9+/m1/s1
InChIKeyYPBDKMOKCCZSBI-APPZFPTMSA-N
MW267.31 g/mol
LogP1.29
Rot. Bonds4

About (2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid

(2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 86582940) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
PubChem CID86582940
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)c1ccccc1S[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C12H13NO4S/c14-11(15)8-3-1-2-4-10(8)18-7-5-9(12(16)17)13-6-7/h1-4,7,9,13H,5-6H2,(H,14,15)(H,16,17)/t7-,9+/m1/s1
InChIKeyYPBDKMOKCCZSBI-APPZFPTMSA-N
XLogP1.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid (CID 86582940) is (2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid is O=C(O)c1ccccc1S[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is YPBDKMOKCCZSBI-APPZFPTMSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-11(15)8-3-1-2-4-10(8)18-7-5-9(12(16)17)13-6-7/h1-4,7,9,13H,5-6H2,(H,14,15)(H,16,17)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-carboxyphenyl)sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86582940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).