4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid

C10H18N2O5S — CID 55149695

IUPAC4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CCNC1)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-18(16,17)5-3-8(10(14)15)12-9(13)7-2-4-11-6-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyAAJRRWGKORCGBY-UHFFFAOYSA-N
MW278.33 g/mol
LogP-1.40
Rot. Bonds6

About 4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid

4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid (PubChem CID 55149695) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid
PubChem CID55149695
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CCNC1)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-18(16,17)5-3-8(10(14)15)12-9(13)7-2-4-11-6-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyAAJRRWGKORCGBY-UHFFFAOYSA-N
XLogP-1.40
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-1.40
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
Asn-Met(O)
CID 91746315
(2R)-3-(methylsulfanyl)-2-{[(3S)-pyrrolidin-3-yl]formamido}propanoic acid
CID 155822796
2-[(1,1-Dioxothiolan-3-yl)amino]-3-methylbutanoic acid
CID 2857846
(2S)-2-[[(4R)-5,5-dimethyl-3-methylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
CID 57848737
(2S)-2-[[(4R)-5,5-dimethyl-3-methylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]butanoic acid;ethanone;yttrium
CID 57848786
3-[3-Methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid
CID 68762828
(2S,5R,6R)-6-(1-aminoethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70463516
(2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70463847
(2S,5R,6S)-6-(1-aminoethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70505746
(2S,5R,6S)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70506212

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid (CID 55149695) is 4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)C1CCNC1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid?
The InChIKey is AAJRRWGKORCGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-18(16,17)5-3-8(10(14)15)12-9(13)7-2-4-11-6-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid?
4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid has a molecular weight of 278.33 g/mol, XLogP of -1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(pyrrolidine-3-carbonylamino)butanoic acid is sourced from PubChem (CID 55149695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).