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

C14H17NO4S — CID 23660500

IUPAC(2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S[C@@H]2CN[C@@H](C(=O)O)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-8-2-4-9(5-3-8)20-11-7-15-13(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-/m1/s1
InChIKeyPZXINKABDLUNFH-NQBHXWOUSA-N
MW295.36 g/mol
LogP1.60
Rot. Bonds5

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

(2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 23660500) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid
PubChem CID23660500
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S[C@@H]2CN[C@@H](C(=O)O)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-8-2-4-9(5-3-8)20-11-7-15-13(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-/m1/s1
InChIKeyPZXINKABDLUNFH-NQBHXWOUSA-N
XLogP1.60
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4S)-3-(carboxymethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 23660501
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112
2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033537
(2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 10543350
(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 102000332
(2S,3S,4R)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
CID 14729241
4-(1-carboxyethyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 164608551
(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;hydrate
CID 11954253
trans-(1R,2R)-2-(4-methylphenyl)sulfanylcyclobutan-1-ol
CID 12791403
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 10685849
methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000419
2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64603572

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid (CID 23660500) is (2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid is Cc1ccc(S[C@@H]2CN[C@@H](C(=O)O)[C@@H]2CC(=O)O)cc1.
What is the InChIKey of (2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is PZXINKABDLUNFH-NQBHXWOUSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-8-2-4-9(5-3-8)20-11-7-15-13(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-/m1/s1.
What are the key properties of (2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid?
(2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23660500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).