2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid

C12H22N2O5S — CID 62817339

IUPAC2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)C1CCCN1S(C)(=O)=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-5-13(12(2,3)11(16)17)10(15)9-7-6-8-14(9)20(4,18)19/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyGOZODFXVHHHNIF-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.12
Rot. Bonds5

About 2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid

2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 62817339) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID62817339
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)C1CCCN1S(C)(=O)=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-5-13(12(2,3)11(16)17)10(15)9-7-6-8-14(9)20(4,18)19/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyGOZODFXVHHHNIF-UHFFFAOYSA-N
XLogP0.12
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
CID 62827021
N-(3-hydroxypropyl)-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 114230556
ethyl 2-[methyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]acetate
CID 55003930
3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 93435543
4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125148660
2,2-dimethyl-3-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 124585096
2,2-dimethyl-3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 81368766
2-[cyclooctanecarbonyl(ethyl)amino]-2-methylpropanoic acid
CID 65019428
3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
CID 60845046
4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid
CID 43360144
tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587
2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79278285

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid (CID 62817339) is 2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid is CCN(C(=O)C1CCCN1S(C)(=O)=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is GOZODFXVHHHNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-5-13(12(2,3)11(16)17)10(15)9-7-6-8-14(9)20(4,18)19/h9H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid?
2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62817339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).