(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid

C21H29NO5 — CID 10809478

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(OCCCCC)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C21H29NO5/c1-4-5-6-9-27-18-8-7-15(10-13(18)2)14(3)17-12-22-20(21(25)26)16(17)11-19(23)24/h7-8,10,16-17,20,22H,3-6,9,11-12H2,1-2H3,(H,23,24)(H,25,26)/t16-,17+,20-/m0/s1
InChIKeyHZWJRQHKZPBREB-QKLQHJQFSA-N
MW375.47 g/mol
LogP3.34
Rot. Bonds10

About (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10809478) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10809478
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(OCCCCC)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C21H29NO5/c1-4-5-6-9-27-18-8-7-15(10-13(18)2)14(3)17-12-22-20(21(25)26)16(17)11-19(23)24/h7-8,10,16-17,20,22H,3-6,9,11-12H2,1-2H3,(H,23,24)(H,25,26)/t16-,17+,20-/m0/s1
InChIKeyHZWJRQHKZPBREB-QKLQHJQFSA-N
XLogP3.34
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10809478) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1ccc(OCCCCC)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HZWJRQHKZPBREB-QKLQHJQFSA-N. The full InChI is InChI=1S/C21H29NO5/c1-4-5-6-9-27-18-8-7-15(10-13(18)2)14(3)17-12-22-20(21(25)26)16(17)11-19(23)24/h7-8,10,16-17,20,22H,3-6,9,11-12H2,1-2H3,(H,23,24)(H,25,26)/t16-,17+,20-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-methyl-4-pentoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10809478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).