2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid

C19H22N2O4S — CID 2814285

IUPAC2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSCC(=O)O)cn2)cc1
InChIInChI=1S/C19H22N2O4S/c1-19(2,3)13-4-7-15(8-5-13)25-17-9-6-14(10-20-17)21-16(22)11-26-12-18(23)24/h4-10H,11-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyMDLHRSBHOPYPQJ-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.93
Rot. Bonds7

About 2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2814285) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2814285
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSCC(=O)O)cn2)cc1
InChIInChI=1S/C19H22N2O4S/c1-19(2,3)13-4-7-15(8-5-13)25-17-9-6-14(10-20-17)21-16(22)11-26-12-18(23)24/h4-10H,11-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyMDLHRSBHOPYPQJ-UHFFFAOYSA-N
XLogP3.93
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid (CID 2814285) is 2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid is CC(C)(C)c1ccc(Oc2ccc(NC(=O)CSCC(=O)O)cn2)cc1.
What is the InChIKey of 2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is MDLHRSBHOPYPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-19(2,3)13-4-7-15(8-5-13)25-17-9-6-14(10-20-17)21-16(22)11-26-12-18(23)24/h4-10H,11-12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 374.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2814285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).