2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid

C18H20N2O4S — CID 120526650

IUPAC2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)Cc1cccc(OCc2cccnc2)c1
InChIInChI=1S/C18H20N2O4S/c21-17(20-7-8-25-13-18(22)23)10-14-3-1-5-16(9-14)24-12-15-4-2-6-19-11-15/h1-6,9,11H,7-8,10,12-13H2,(H,20,21)(H,22,23)
InChIKeyBRLJOEXZDGOMBN-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.14
Rot. Bonds10

About 2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 120526650) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID120526650
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)Cc1cccc(OCc2cccnc2)c1
InChIInChI=1S/C18H20N2O4S/c21-17(20-7-8-25-13-18(22)23)10-14-3-1-5-16(9-14)24-12-15-4-2-6-19-11-15/h1-6,9,11H,7-8,10,12-13H2,(H,20,21)(H,22,23)
InChIKeyBRLJOEXZDGOMBN-UHFFFAOYSA-N
XLogP2.14
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-methyl-2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]propanoic acid
CID 120531886
5-[3-(pyridin-3-ylmethoxy)phenyl]pentanoic acid
CID 139922006
2-(4-phenylphenyl)-N-[3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 52655964
N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-2-[3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 166250133
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115
3,4-dichloro-N-[2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]ethyl]benzamide
CID 78889118
N-[2-(ethylamino)ethyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 119506040
2-[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242469
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylmethoxyphenyl)acetamide
CID 13406973
2-[2-[[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242448
1-[2-(2,3-difluorophenyl)ethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea
CID 75463707
2-(cyclopropylmethylamino)-N-[3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 119846170

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid (CID 120526650) is 2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)Cc1cccc(OCc2cccnc2)c1.
What is the InChIKey of 2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is BRLJOEXZDGOMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-17(20-7-8-25-13-18(22)23)10-14-3-1-5-16(9-14)24-12-15-4-2-6-19-11-15/h1-6,9,11H,7-8,10,12-13H2,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 360.44 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).