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

C21H21NO5 — CID 10546918

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C21H21NO5/c1-13(18-12-22-20(21(25)26)17(18)11-19(23)24)14-7-9-16(10-8-14)27-15-5-3-2-4-6-15/h2-10,17-18,20,22H,1,11-12H2,(H,23,24)(H,25,26)/t17-,18+,20-/m0/s1
InChIKeyINLUSRXWMDDOKK-NSHGMRRFSA-N
MW367.40 g/mol
LogP3.26
Rot. Bonds7

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

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10546918) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10546918
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C21H21NO5/c1-13(18-12-22-20(21(25)26)17(18)11-19(23)24)14-7-9-16(10-8-14)27-15-5-3-2-4-6-15/h2-10,17-18,20,22H,1,11-12H2,(H,23,24)(H,25,26)/t17-,18+,20-/m0/s1
InChIKeyINLUSRXWMDDOKK-NSHGMRRFSA-N
XLogP3.26
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
CID 155369508
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 10466593
(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 25110907
(2R)-2-[N-(trans-4-isopropylcyclohexylcarbonyl)amino]-3-(4-ethoxyphenyl)propionic acid
CID 25110908
(2S)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 25111033
(2S)-2-[N-(trans-4-isopropylcyclohexylcarbonyl)amino]-3-(4-ethoxyphenyl)propionic acid
CID 25111141
(2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 71460170
hnpsPLA2-IIa Inhibitor, 2k
CID 57339614
(2S,3S,4S)-4-[1-(3-Butoxy-phenyl)-vinyl]-3-carboxymethyl-pyrrolidine-2-carboxylic acid
CID 10497847
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-phenethyloxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10524733
(2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-6-(4-phenoxy-phenyl)-hexanoic acid
CID 10529720

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10546918) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1ccc(Oc2ccccc2)cc1)[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-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is INLUSRXWMDDOKK-NSHGMRRFSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13(18-12-22-20(21(25)26)17(18)11-19(23)24)14-7-9-16(10-8-14)27-15-5-3-2-4-6-15/h2-10,17-18,20,22H,1,11-12H2,(H,23,24)(H,25,26)/t17-,18+,20-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 3.26, 7 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-(4-phenoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10546918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).