(2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid

C14H17NO5S — CID 58003739

IUPAC(2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-20-8-2-4-9(5-3-8)21-11-7-15-13(14(18)19)10(11)6-12(16)17/h2-5,10-11,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t10-,11-,13-/m0/s1
InChIKeyXPGBEOUUYZUEML-GVXVVHGQSA-N
MW311.36 g/mol
LogP1.30
Rot. Bonds6

About (2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid

(2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 58003739) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
PubChem CID58003739
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-20-8-2-4-9(5-3-8)21-11-7-15-13(14(18)19)10(11)6-12(16)17/h2-5,10-11,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t10-,11-,13-/m0/s1
InChIKeyXPGBEOUUYZUEML-GVXVVHGQSA-N
XLogP1.30
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid (CID 58003739) is (2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid is COc1ccc(S[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1.
What is the InChIKey of (2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is XPGBEOUUYZUEML-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-20-8-2-4-9(5-3-8)21-11-7-15-13(14(18)19)10(11)6-12(16)17/h2-5,10-11,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t10-,11-,13-/m0/s1.
What are the key properties of (2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
(2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58003739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).