4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid

C12H16N2O5S — CID 64888717

IUPAC4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid
SMILESCS(=O)(=O)c1cccc(NC(=O)C(N)CCC(=O)O)c1
InChIInChI=1S/C12H16N2O5S/c1-20(18,19)9-4-2-3-8(7-9)14-12(17)10(13)5-6-11(15)16/h2-4,7,10H,5-6,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyIRBDRTSYUIYHSP-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.22
Rot. Bonds6

About 4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid

4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid (PubChem CID 64888717) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid
PubChem CID64888717
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid
SMILESCS(=O)(=O)c1cccc(NC(=O)C(N)CCC(=O)O)c1
InChIInChI=1S/C12H16N2O5S/c1-20(18,19)9-4-2-3-8(7-9)14-12(17)10(13)5-6-11(15)16/h2-4,7,10H,5-6,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyIRBDRTSYUIYHSP-UHFFFAOYSA-N
XLogP0.22
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 81423030
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
CID 64895596
2-ethyl-N-(3-methylsulfonylphenyl)butanamide
CID 47118406
(2S)-2-amino-N-(3-sulfamoylphenyl)hexanamide
CID 107143839
4-amino-5-[3-(2-methoxyethoxy)anilino]-5-oxopentanoic acid
CID 64890275
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
2-amino-N-[3-(difluoromethylsulfonyl)phenyl]pentanamide
CID 119315948
(2R)-N-(3-methylsulfonylphenyl)-2-phenylpentanamide
CID 9071410
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
2-amino-N-[3-(methylsulfamoyl)phenyl]hexanamide
CID 60854034
2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
CID 43124627
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid (CID 64888717) is 4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid is CS(=O)(=O)c1cccc(NC(=O)C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid?
The InChIKey is IRBDRTSYUIYHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-20(18,19)9-4-2-3-8(7-9)14-12(17)10(13)5-6-11(15)16/h2-4,7,10H,5-6,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid?
4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 64888717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).