2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid

C12H17N3O5S2 — CID 120526439

IUPAC2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
SMILESCN(CC(=O)NCCSCC(=O)O)S(=O)(=O)c1cccnc1
InChIInChI=1S/C12H17N3O5S2/c1-15(22(19,20)10-3-2-4-13-7-10)8-11(16)14-5-6-21-9-12(17)18/h2-4,7H,5-6,8-9H2,1H3,(H,14,16)(H,17,18)
InChIKeyXXNUBHCBHOCZAV-UHFFFAOYSA-N
MW347.42 g/mol
LogP-0.36
Rot. Bonds9

About 2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 120526439) has the molecular formula C12H17N3O5S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID120526439
Molecular FormulaC12H17N3O5S2
Molecular Weight347.42 g/mol
Exact Mass347.06
IUPAC Name2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
SMILESCN(CC(=O)NCCSCC(=O)O)S(=O)(=O)c1cccnc1
InChIInChI=1S/C12H17N3O5S2/c1-15(22(19,20)10-3-2-4-13-7-10)8-11(16)14-5-6-21-9-12(17)18/h2-4,7H,5-6,8-9H2,1H3,(H,14,16)(H,17,18)
InChIKeyXXNUBHCBHOCZAV-UHFFFAOYSA-N
XLogP-0.36
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.36
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

4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119352881
N-(3-aminobutyl)-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 119495672
2-[methyl(pyridin-3-ylsulfonyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 47029650
N-[2-(methylamino)propyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide;dihydrochloride
CID 120830025
N-[2-(2-methoxyphenyl)ethyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 55666194
(2R)-3-methyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119369262
4-methyl-4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]pentanoic acid
CID 119357610
3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide
CID 55666059
N-[3-(aminomethyl)pentan-3-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 119569250
2-[methyl(pyridin-3-ylsulfonyl)amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 55850501
2-[methyl(pyridin-3-ylsulfonyl)amino]-N-(2-phenylsulfanylphenyl)acetamide
CID 55663160
2-methyl-N-[4-[[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]methyl]phenyl]propanamide
CID 55670864

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid (CID 120526439) is 2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid is CN(CC(=O)NCCSCC(=O)O)S(=O)(=O)c1cccnc1.
What is the InChIKey of 2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is XXNUBHCBHOCZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S2/c1-15(22(19,20)10-3-2-4-13-7-10)8-11(16)14-5-6-21-9-12(17)18/h2-4,7H,5-6,8-9H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 347.42 g/mol, XLogP of -0.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).