2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid

C11H20N2O5S — CID 55230352

IUPAC2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC1CNCC1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-7-5-12-6-8(7)10(14)13-9(11(15)16)3-4-19(2,17)18/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLTPWJDZOXQBCHA-UHFFFAOYSA-N
MW292.36 g/mol
LogP-1.15
Rot. Bonds6

About 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 55230352) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID55230352
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC1CNCC1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-7-5-12-6-8(7)10(14)13-9(11(15)16)3-4-19(2,17)18/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLTPWJDZOXQBCHA-UHFFFAOYSA-N
XLogP-1.15
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(methylsulfanyl)-2-{[(3S)-pyrrolidin-3-yl]formamido}propanoic acid hydrochloride
CID 155822795
Val-Met(O)
CID 91746311
(2R)-3-(methylsulfanyl)-2-{[(3S)-pyrrolidin-3-yl]formamido}propanoic acid
CID 155822796
(2S)-2-[[(4R)-5,5-dimethyl-3-methylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
CID 57848737
3-[3-Methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid
CID 68762828
(2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 87359353
2-Amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 87359356
(2R)-2-[[(2S)-2-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-3-methylbutyl]amino]butanoic acid
CID 142649561
(2S)-2-amino-4-methylsulfinylbutanamide;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid
CID 153633166
2-[[2-[(2-Acetamido-4-methylsulfonylbutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 153633170
2-[[2-[(2-Amino-4-methylsulfonylbutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 153633171
(2S)-2-amino-4-methylsulfonylbutanamide;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid
CID 153633172

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 55230352) is 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid is CC1CNCC1C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is LTPWJDZOXQBCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-7-5-12-6-8(7)10(14)13-9(11(15)16)3-4-19(2,17)18/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 292.36 g/mol, XLogP of -1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 55230352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).