1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid

C11H20N2O5S — CID 63144594

IUPAC1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(N)CCS(C)(=O)=O)C1
InChIInChI=1S/C11H20N2O5S/c1-11(10(15)16)4-5-13(7-11)9(14)8(12)3-6-19(2,17)18/h8H,3-7,12H2,1-2H3,(H,15,16)
InChIKeyNXUMMXQJBAKBMY-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.93
Rot. Bonds5

About 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63144594) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63144594
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(N)CCS(C)(=O)=O)C1
InChIInChI=1S/C11H20N2O5S/c1-11(10(15)16)4-5-13(7-11)9(14)8(12)3-6-19(2,17)18/h8H,3-7,12H2,1-2H3,(H,15,16)
InChIKeyNXUMMXQJBAKBMY-UHFFFAOYSA-N
XLogP-0.93
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Amino-3-(methylsulfanyl)propanoyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 146155544
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708880
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 104908481
3-Fluoro-1-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]pyrrolidine-3-carboxylic acid
CID 120529504
1-[2-(Methanesulfonamido)-3,3-dimethylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121953487
1-(2-Amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 146155545
3-Amino-4-[3-methylbutyl(2-sulfoethyl)amino]-4-oxobutanoic acid
CID 138640856
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride
CID 174759904
4-Methylsulfonyl-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]butanoic acid
CID 43111039
4-[[2-(Ethylsulfonylamino)-4-methylsulfanylbutanoyl]-methylamino]butanoic acid
CID 43359951
4-[[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid
CID 43473585
4-[[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid
CID 43473726

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63144594) is 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C(N)CCS(C)(=O)=O)C1.
What is the InChIKey of 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NXUMMXQJBAKBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-11(10(15)16)4-5-13(7-11)9(14)8(12)3-6-19(2,17)18/h8H,3-7,12H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of -0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylsulfonylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).