(2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

C18H24N2O5 — CID 56743596

IUPAC(2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1[C@H]1[C@@H](C(=O)NCCC(=O)O)C[C@@](C)(C(=O)O)N1C
InChIInChI=1S/C18H24N2O5/c1-11-6-4-5-7-12(11)15-13(16(23)19-9-8-14(21)22)10-18(2,17(24)25)20(15)3/h4-7,13,15H,8-10H2,1-3H3,(H,19,23)(H,21,22)(H,24,25)/t13-,15-,18-/m0/s1
InChIKeyVWUYAXZREYKMCV-YEWWUXTCSA-N
MW348.40 g/mol
LogP1.42
Rot. Bonds6

About (2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 56743596) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID56743596
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1[C@H]1[C@@H](C(=O)NCCC(=O)O)C[C@@](C)(C(=O)O)N1C
InChIInChI=1S/C18H24N2O5/c1-11-6-4-5-7-12(11)15-13(16(23)19-9-8-14(21)22)10-18(2,17(24)25)20(15)3/h4-7,13,15H,8-10H2,1-3H3,(H,19,23)(H,21,22)(H,24,25)/t13-,15-,18-/m0/s1
InChIKeyVWUYAXZREYKMCV-YEWWUXTCSA-N
XLogP1.42
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-Oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 5307343
(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
CID 162624757
(2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid
CID 54587395
(2S)-2-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]carbonyl}amino)-3-phenylpropanoic acid
CID 9951053
1-(5-Acetylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid
CID 44385470
1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 648847
1-Ethyl-3-(3-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 653820
(2S,5R)-1-[2-((S)-2-Mercapto-3-phenyl-propionylamino)-acetyl]-5-o-tolyl-pyrrolidine-2-carboxylic acid
CID 10550368
(2R,5S)-1-[2-((S)-2-Mercapto-3-phenyl-propionylamino)-acetyl]-5-o-tolyl-pyrrolidine-2-carboxylic acid
CID 10670117
(2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 10810588
(2R,5R)-5-(2-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10812360
(2S,5S)-1-[2-((S)-2-Mercapto-3-phenyl-propionylamino)-acetyl]-5-o-tolyl-pyrrolidine-2-carboxylic acid
CID 11796697

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid (CID 56743596) is (2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1ccccc1[C@H]1[C@@H](C(=O)NCCC(=O)O)C[C@@](C)(C(=O)O)N1C.
What is the InChIKey of (2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VWUYAXZREYKMCV-YEWWUXTCSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-11-6-4-5-7-12(11)15-13(16(23)19-9-8-14(21)22)10-18(2,17(24)25)20(15)3/h4-7,13,15H,8-10H2,1-3H3,(H,19,23)(H,21,22)(H,24,25)/t13-,15-,18-/m0/s1.
What are the key properties of (2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-(2-carboxyethylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56743596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).