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

C24H27NO5 — CID 10597645

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(OCCc2ccccc2)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C24H27NO5/c1-15-12-18(8-9-21(15)30-11-10-17-6-4-3-5-7-17)16(2)20-14-25-23(24(28)29)19(20)13-22(26)27/h3-9,12,19-20,23,25H,2,10-11,13-14H2,1H3,(H,26,27)(H,28,29)/t19-,20+,23-/m0/s1
InChIKeyMLEJBRLVIARWIU-MZKRTTBSSA-N
MW409.48 g/mol
LogP3.39
Rot. Bonds9

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

(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10597645) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10597645
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(OCCc2ccccc2)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C24H27NO5/c1-15-12-18(8-9-21(15)30-11-10-17-6-4-3-5-7-17)16(2)20-14-25-23(24(28)29)19(20)13-22(26)27/h3-9,12,19-20,23,25H,2,10-11,13-14H2,1H3,(H,26,27)(H,28,29)/t19-,20+,23-/m0/s1
InChIKeyMLEJBRLVIARWIU-MZKRTTBSSA-N
XLogP3.39
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.39
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]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
CID 155369503
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
(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
(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,3S,4S)-4-[1-(4-Butoxy-phenyl)-vinyl]-3-carboxymethyl-pyrrolidine-2-carboxylic acid
CID 10545609
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-phenoxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10546918
(2S,3S,4S)-3-Carboxymethyl-4-[1-(3-phenethyloxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10596851

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid (CID 10597645) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1ccc(OCCc2ccccc2)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-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MLEJBRLVIARWIU-MZKRTTBSSA-N. The full InChI is InChI=1S/C24H27NO5/c1-15-12-18(8-9-21(15)30-11-10-17-6-4-3-5-7-17)16(2)20-14-25-23(24(28)29)19(20)13-22(26)27/h3-9,12,19-20,23,25H,2,10-11,13-14H2,1H3,(H,26,27)(H,28,29)/t19-,20+,23-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-methyl-4-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 409.48 g/mol, XLogP of 3.39, 9 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-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10597645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).