3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid

C13H22N2O5 — CID 82327027

IUPAC3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCC(=O)O)CC(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-10(13(19)20)8-14(7-4-12(17)18)9-11(16)15-5-2-3-6-15/h10H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyPBFLPGGSQRIGNG-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.11
Rot. Bonds8

About 3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid

3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid (PubChem CID 82327027) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid
PubChem CID82327027
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCC(=O)O)CC(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-10(13(19)20)8-14(7-4-12(17)18)9-11(16)15-5-2-3-6-15/h10H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyPBFLPGGSQRIGNG-UHFFFAOYSA-N
XLogP0.11
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid
CID 62853878
3-[ethyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 54899793
3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010359
3-[3-(dimethylamino)propyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82327001
3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82327043
3-[3-hydroxypropyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 82326888
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
2-[[2-(azocan-1-yl)-2-oxoethyl]-propylamino]acetic acid
CID 61006933
4-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]butanoic acid
CID 54925850
3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82329266
(2S)-2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]propanoic acid
CID 78971244
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326930

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid (CID 82327027) is 3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid is CC(CN(CCC(=O)O)CC(=O)N1CCCC1)C(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid?
The InChIKey is PBFLPGGSQRIGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-10(13(19)20)8-14(7-4-12(17)18)9-11(16)15-5-2-3-6-15/h10H,2-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid?
3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid has a molecular weight of 286.33 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82327027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).