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

C12H22N2O5S — CID 62827021

IUPAC3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S/c1-4-13(8-9(2)12(16)17)11(15)10-6-5-7-14(10)20(3,18)19/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyZEFAVUCTOZEROF-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.02
Rot. Bonds6

About 3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid

3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 62827021) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID62827021
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S/c1-4-13(8-9(2)12(16)17)11(15)10-6-5-7-14(10)20(3,18)19/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyZEFAVUCTOZEROF-UHFFFAOYSA-N
XLogP-0.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-(1-methylsulfonylpiperidine-3-carbonyl)amino]-2-methylpropanoic acid
CID 62827234
3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 93435543
2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
CID 62817339
2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79278285
N-ethyl-1-methylsulfonyl-N-(2-pyridin-4-ylethyl)pyrrolidine-2-carboxamide
CID 110753690
2-methyl-3-[(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
CID 62676219
3-[ethyl-[(2R)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
CID 104855658
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51241357
3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-ethylamino]-2-methylpropanoic acid
CID 62890249
ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium
CID 159970550
3-[(4-aminopiperidine-1-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 55123307
3-[ethyl-[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid
CID 79319687

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid (CID 62827021) is 3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)C1CCCN1S(C)(=O)=O.
What is the InChIKey of 3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is ZEFAVUCTOZEROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-4-13(8-9(2)12(16)17)11(15)10-6-5-7-14(10)20(3,18)19/h9-10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid?
3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 306.38 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62827021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).