2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid

C12H16N2O3S — CID 107141262

IUPAC2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid
SMILESCOc1ccc(N)c(SC2(CC(=O)O)CNC2)c1
InChIInChI=1S/C12H16N2O3S/c1-17-8-2-3-9(13)10(4-8)18-12(5-11(15)16)6-14-7-12/h2-4,14H,5-7,13H2,1H3,(H,15,16)
InChIKeyRDCHWUPUGNBLLA-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.19
Rot. Bonds5

About 2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid

2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid (PubChem CID 107141262) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid
PubChem CID107141262
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid
SMILESCOc1ccc(N)c(SC2(CC(=O)O)CNC2)c1
InChIInChI=1S/C12H16N2O3S/c1-17-8-2-3-9(13)10(4-8)18-12(5-11(15)16)6-14-7-12/h2-4,14H,5-7,13H2,1H3,(H,15,16)
InChIKeyRDCHWUPUGNBLLA-UHFFFAOYSA-N
XLogP1.19
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid (CID 107141262) is 2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid is COc1ccc(N)c(SC2(CC(=O)O)CNC2)c1.
What is the InChIKey of 2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid?
The InChIKey is RDCHWUPUGNBLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-17-8-2-3-9(13)10(4-8)18-12(5-11(15)16)6-14-7-12/h2-4,14H,5-7,13H2,1H3,(H,15,16).
What are the key properties of 2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid?
2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid has a molecular weight of 268.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid is sourced from PubChem (CID 107141262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).