2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid

C11H18N2O6S — CID 43358795

IUPAC2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCN1CC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CC1=O
InChIInChI=1S/C11H18N2O6S/c1-13-6-7(5-9(13)14)10(15)12-8(11(16)17)3-4-20(2,18)19/h7-8H,3-6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyNYIBIZBVLBNJJO-UHFFFAOYSA-N
MW306.34 g/mol
LogP-1.53
Rot. Bonds6

About 2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43358795) has the molecular formula C11H18N2O6S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43358795
Molecular FormulaC11H18N2O6S
Molecular Weight306.34 g/mol
Exact Mass306.09
IUPAC Name2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCN1CC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CC1=O
InChIInChI=1S/C11H18N2O6S/c1-13-6-7(5-9(13)14)10(15)12-8(11(16)17)3-4-20(2,18)19/h7-8H,3-6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyNYIBIZBVLBNJJO-UHFFFAOYSA-N
XLogP-1.53
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(methylsulfanyl)-2-{[(3S)-pyrrolidin-3-yl]formamido}propanoic acid hydrochloride
CID 155822795
Asn-Met-Val
CID 145454215
Asn-Val-Met
CID 145454325
Met-Asn-Val
CID 145456869
Val-Asn-Met
CID 145458854
Asn-Met(O)
CID 91746315
(2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 53322133
(2R)-3-(methylsulfanyl)-2-{[(3S)-pyrrolidin-3-yl]formamido}propanoic acid
CID 155822796
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid
CID 168674635
2-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid
CID 168674850
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid
CID 168674852
3-[3-Methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid
CID 68762828

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 43358795) is 2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid is CN1CC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CC1=O.
What is the InChIKey of 2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is NYIBIZBVLBNJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S/c1-13-6-7(5-9(13)14)10(15)12-8(11(16)17)3-4-20(2,18)19/h7-8H,3-6H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 306.34 g/mol, XLogP of -1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43358795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).