4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid

C12H16N2O6S — CID 81423030

IUPAC4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid
SMILESCS(=O)(=O)c1ccc(O)c(NC(=O)C(N)CCC(=O)O)c1
InChIInChI=1S/C12H16N2O6S/c1-21(19,20)7-2-4-10(15)9(6-7)14-12(18)8(13)3-5-11(16)17/h2,4,6,8,15H,3,5,13H2,1H3,(H,14,18)(H,16,17)
InChIKeyJQPMOXBMSMIEEL-UHFFFAOYSA-N
MW316.34 g/mol
LogP-0.07
Rot. Bonds6

About 4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid

4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid (PubChem CID 81423030) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid
PubChem CID81423030
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid
SMILESCS(=O)(=O)c1ccc(O)c(NC(=O)C(N)CCC(=O)O)c1
InChIInChI=1S/C12H16N2O6S/c1-21(19,20)7-2-4-10(15)9(6-7)14-12(18)8(13)3-5-11(16)17/h2,4,6,8,15H,3,5,13H2,1H3,(H,14,18)(H,16,17)
InChIKeyJQPMOXBMSMIEEL-UHFFFAOYSA-N
XLogP-0.07
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)hexanamide
CID 103950240
(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanamide
CID 81434349
(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide
CID 104908842
2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanediamide
CID 81434078
2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-5-methoxypentanamide
CID 81422440
4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid
CID 64888717
(2S)-2-amino-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 107568455
4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117435620
(2S)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)hexanamide
CID 107144106
4-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanamide
CID 81433885
2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 43703439
2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
CID 56967897

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid (CID 81423030) is 4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid is CS(=O)(=O)c1ccc(O)c(NC(=O)C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid?
The InChIKey is JQPMOXBMSMIEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-21(19,20)7-2-4-10(15)9(6-7)14-12(18)8(13)3-5-11(16)17/h2,4,6,8,15H,3,5,13H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid?
4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid has a molecular weight of 316.34 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 81423030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).