(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid

C13H22N2O5 — CID 70042341

IUPAC(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(C)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H22N2O5/c1-4-20-13(19)9(3)14-8(2)11(16)15-7-5-6-10(15)12(17)18/h8-10,14H,4-7H2,1-3H3,(H,17,18)/t8-,9?,10-/m0/s1
InChIKeyIJLWORZAXIBJSD-SMILAEQMSA-N
MW286.33 g/mol
LogP-0.01
Rot. Bonds6

About (2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70042341) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70042341
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(C)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H22N2O5/c1-4-20-13(19)9(3)14-8(2)11(16)15-7-5-6-10(15)12(17)18/h8-10,14H,4-7H2,1-3H3,(H,17,18)/t8-,9?,10-/m0/s1
InChIKeyIJLWORZAXIBJSD-SMILAEQMSA-N
XLogP-0.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 70446152
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673962
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(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
(2R)-1-[(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 22841562
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70042341) is (2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)C(C)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IJLWORZAXIBJSD-SMILAEQMSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-4-20-13(19)9(3)14-8(2)11(16)15-7-5-6-10(15)12(17)18/h8-10,14H,4-7H2,1-3H3,(H,17,18)/t8-,9?,10-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70042341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).