2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid

C15H22N2O6S2 — CID 122111818

IUPAC2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)CSCCOc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C15H22N2O6S2/c1-11(15(19)20)9-17(2)14(18)10-24-8-7-23-12-3-5-13(6-4-12)25(16,21)22/h3-6,11H,7-10H2,1-2H3,(H,19,20)(H2,16,21,22)
InChIKeyIAGQHFYZDNJEJS-UHFFFAOYSA-N
MW390.48 g/mol
LogP0.63
Rot. Bonds10

About 2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid

2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid (PubChem CID 122111818) has the molecular formula C15H22N2O6S2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid
PubChem CID122111818
Molecular FormulaC15H22N2O6S2
Molecular Weight390.48 g/mol
Exact Mass390.09
IUPAC Name2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)CSCCOc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C15H22N2O6S2/c1-11(15(19)20)9-17(2)14(18)10-24-8-7-23-12-3-5-13(6-4-12)25(16,21)22/h3-6,11H,7-10H2,1-2H3,(H,19,20)(H2,16,21,22)
InChIKeyIAGQHFYZDNJEJS-UHFFFAOYSA-N
XLogP0.63
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid
CID 122111798
2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid
CID 119349966
4-[2-(dimethylamino)ethoxy]benzenesulfonamide
CID 22244704
N-(2-amino-1-cyclopropylethyl)-2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetamide;hydrochloride
CID 119615675
N-methyl-2-(2-phenoxyethylsulfanyl)-N-phenylacetamide
CID 84603233
4-(4-sulfamoylphenoxy)butanoic acid
CID 43164527
(2S)-2-[methyl(2-phenoxyethyl)amino]-N-(4-sulfamoylphenyl)propanamide
CID 8514636
3-[[2-(4-benzoylphenoxy)acetyl]-methylamino]-2-methylpropanoic acid
CID 122111906
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792
2-(4-sulfamoylphenoxy)ethyl 3-(4-methoxyphenoxy)propanoate
CID 34429524
2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid (CID 122111818) is 2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid is CC(CN(C)C(=O)CSCCOc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid?
The InChIKey is IAGQHFYZDNJEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6S2/c1-11(15(19)20)9-17(2)14(18)10-24-8-7-23-12-3-5-13(6-4-12)25(16,21)22/h3-6,11H,7-10H2,1-2H3,(H,19,20)(H2,16,21,22).
What are the key properties of 2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid has a molecular weight of 390.48 g/mol, XLogP of 0.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 122111818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).