ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C20H28N2O4 — CID 173256308

IUPACethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C20H28N2O4/c1-3-26-20(25)18(12-11-16-8-5-4-6-9-16)21-15(2)19(24)22-13-7-10-17(22)14-23/h4-6,8-9,14-15,17-18,21H,3,7,10-13H2,1-2H3/t15-,17-,18?/m0/s1
InChIKeyLSNIVGINPKCFNN-LUIZSJORSA-N
MW360.45 g/mol
LogP1.72
Rot. Bonds9

About ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 173256308) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
PubChem CID173256308
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C20H28N2O4/c1-3-26-20(25)18(12-11-16-8-5-4-6-9-16)21-15(2)19(24)22-13-7-10-17(22)14-23/h4-6,8-9,14-15,17-18,21H,3,7,10-13H2,1-2H3/t15-,17-,18?/m0/s1
InChIKeyLSNIVGINPKCFNN-LUIZSJORSA-N
XLogP1.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
CID 158231708
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
ethyl (2S)-2-[[(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 90766489
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
CID 67852387
ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate
CID 70514373
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673964
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 173256308) is ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is LSNIVGINPKCFNN-LUIZSJORSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-26-20(25)18(12-11-16-8-5-4-6-9-16)21-15(2)19(24)22-13-7-10-17(22)14-23/h4-6,8-9,14-15,17-18,21H,3,7,10-13H2,1-2H3/t15-,17-,18?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 360.45 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 173256308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).