(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C24H25NO6 — CID 10740950

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(C)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C24H25NO6/c1-15-8-10-18(11-9-15)16(2)20-13-25(22(23(28)29)19(20)12-21(26)27)24(30)31-14-17-6-4-3-5-7-17/h3-11,19-20,22H,2,12-14H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1
InChIKeyPEWFVJOQUSQOAZ-VWPQPMDRSA-N
MW423.47 g/mol
LogP3.82
Rot. Bonds7

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

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 10740950) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID10740950
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(C)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C24H25NO6/c1-15-8-10-18(11-9-15)16(2)20-13-25(22(23(28)29)19(20)12-21(26)27)24(30)31-14-17-6-4-3-5-7-17/h3-11,19-20,22H,2,12-14H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1
InChIKeyPEWFVJOQUSQOAZ-VWPQPMDRSA-N
XLogP3.82
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10553480
1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-fluorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10504517
1-O-benzyl 2-O-ethyl (2S,3S,4S)-4-[1-(4-chlorophenyl)ethenyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10600960
(2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 101230694
1-O-benzyl 2-O-ethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-1,2-dicarboxylate
CID 10675273
1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane
CID 161410467
2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 10769195
2-[(2S,3S,4R)-2-ethoxycarbonyl-4-(3-methoxybenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 10624157
(2S,3S,4R)-4-hydroxy-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294713
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417
2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 167742407

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 10740950) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is C=C(c1ccc(C)cc1)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is PEWFVJOQUSQOAZ-VWPQPMDRSA-N. The full InChI is InChI=1S/C24H25NO6/c1-15-8-10-18(11-9-15)16(2)20-13-25(22(23(28)29)19(20)12-21(26)27)24(30)31-14-17-6-4-3-5-7-17/h3-11,19-20,22H,2,12-14H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 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-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10740950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).