3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid

C19H24N2O5 — CID 15660947

IUPAC3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid
SMILESCN(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)CC(=O)O
InChIInChI=1S/C19H24N2O5/c1-20(13-14-6-3-2-4-7-14)17(23)9-10-18(24)21-11-5-8-15(21)16(22)12-19(25)26/h2-4,6-7,15H,5,8-13H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyQTNVEORRRHLHDB-HNNXBMFYSA-N
MW360.41 g/mol
LogP1.46
Rot. Bonds8

About 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid

3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid (PubChem CID 15660947) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid
PubChem CID15660947
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid
SMILESCN(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)CC(=O)O
InChIInChI=1S/C19H24N2O5/c1-20(13-14-6-3-2-4-7-14)17(23)9-10-18(24)21-11-5-8-15(21)16(22)12-19(25)26/h2-4,6-7,15H,5,8-13H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyQTNVEORRRHLHDB-HNNXBMFYSA-N
XLogP1.46
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 15660983
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-benzyl-N-methyl-5-oxopentanamide
CID 66794666
ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 15660944
(3S)-N-[3-[benzyl(methyl)amino]-3-oxopropyl]-3-ethoxypiperidine-1-carboxamide
CID 95309425
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
N-benzyl-3-(2-ethylpiperidin-1-yl)-N-methylpropanamide
CID 109020436
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-methylpropanamide
CID 111959325
N-benzyl-3-(4-benzylpiperazin-1-yl)-N-methylpropanamide
CID 109020407
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-N-methyl-1-methylsulfanylpyrrolidine-2-carboxamide
CID 141072275
N-benzyl-N-methyl-2-(3-methylpiperidin-1-yl)acetamide
CID 108997429
1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22717230

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid (CID 15660947) is 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid is CN(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)CC(=O)O.
What is the InChIKey of 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid?
The InChIKey is QTNVEORRRHLHDB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-20(13-14-6-3-2-4-7-14)17(23)9-10-18(24)21-11-5-8-15(21)16(22)12-19(25)26/h2-4,6-7,15H,5,8-13H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid?
3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid has a molecular weight of 360.41 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 15660947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).