(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid

C13H22N2O4 — CID 61137826

IUPAC(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-8(14-12(19)13(2,3)4)10(16)15-7-5-6-9(15)11(17)18/h8-9H,5-7H2,1-4H3,(H,14,19)(H,17,18)/t8?,9-/m0/s1
InChIKeyWUCOKCOZKSJKCV-GKAPJAKFSA-N
MW270.33 g/mol
LogP0.61
Rot. Bonds3

About (2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61137826) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID61137826
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-8(14-12(19)13(2,3)4)10(16)15-7-5-6-9(15)11(17)18/h8-9H,5-7H2,1-4H3,(H,14,19)(H,17,18)/t8?,9-/m0/s1
InChIKeyWUCOKCOZKSJKCV-GKAPJAKFSA-N
XLogP0.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54069364
1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107069683
(2S)-1-[2-(2-aminopropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 70044790
1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 88663408
(2S)-1-[(2R)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71419442
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
1-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-N-methylazetidine-2-carboxamide
CID 102295515
(3R)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]piperidine-3-carboxylic acid
CID 81118861
1-[2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 14600585
(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethyl)pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 13343615
(2R)-1-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 145457377

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid (CID 61137826) is (2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WUCOKCOZKSJKCV-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-8(14-12(19)13(2,3)4)10(16)15-7-5-6-9(15)11(17)18/h8-9H,5-7H2,1-4H3,(H,14,19)(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).