3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid

C17H20N2O3S — CID 23362224

IUPAC3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
SMILESCN(CCOc1ccc(CC(S)C(=O)O)cc1)c1ccccn1
InChIInChI=1S/C17H20N2O3S/c1-19(16-4-2-3-9-18-16)10-11-22-14-7-5-13(6-8-14)12-15(23)17(20)21/h2-9,15,23H,10-12H2,1H3,(H,20,21)
InChIKeyGDPLQVWEGORPIP-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.52
Rot. Bonds8

About 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid

3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid (PubChem CID 23362224) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
PubChem CID23362224
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
SMILESCN(CCOc1ccc(CC(S)C(=O)O)cc1)c1ccccn1
InChIInChI=1S/C17H20N2O3S/c1-19(16-4-2-3-9-18-16)10-11-22-14-7-5-13(6-8-14)12-15(23)17(20)21/h2-9,15,23H,10-12H2,1H3,(H,20,21)
InChIKeyGDPLQVWEGORPIP-UHFFFAOYSA-N
XLogP2.52
TPSA62.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate
CID 18794800
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
CID 11315503
(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70229851
S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate
CID 89097684
2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanenitrile
CID 18794786
N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70229850
N,N-dimethyl-4-[2-[methyl(pyridin-2-yl)amino]ethoxy]benzenesulfonamide
CID 75375799
but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 173164688
(E)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 6537720
N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70227422
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl-phenylmethoxycarbonylamino]acetate
CID 15942112
but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;propanedioic acid
CID 173120010

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid?
The IUPAC name of 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid (CID 23362224) is 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid?
The canonical SMILES for 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid is CN(CCOc1ccc(CC(S)C(=O)O)cc1)c1ccccn1.
What is the InChIKey of 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid?
The InChIKey is GDPLQVWEGORPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-19(16-4-2-3-9-18-16)10-11-22-14-7-5-13(6-8-14)12-15(23)17(20)21/h2-9,15,23H,10-12H2,1H3,(H,20,21).
What are the key properties of 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid?
3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid has a molecular weight of 332.43 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid is sourced from PubChem (CID 23362224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).