2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid

C24H33NO3S — CID 69004888

IUPAC2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid
SMILESCCC(COc1ccccc1Sc1ccc(C(C)(C)C)cc1)N(CC)CC(=O)O
InChIInChI=1S/C24H33NO3S/c1-6-19(25(7-2)16-23(26)27)17-28-21-10-8-9-11-22(21)29-20-14-12-18(13-15-20)24(3,4)5/h8-15,19H,6-7,16-17H2,1-5H3,(H,26,27)
InChIKeyMQLVTRMXAVPNNS-UHFFFAOYSA-N
MW415.60 g/mol
LogP5.70
Rot. Bonds10

About 2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid

2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid (PubChem CID 69004888) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid
PubChem CID69004888
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid
SMILESCCC(COc1ccccc1Sc1ccc(C(C)(C)C)cc1)N(CC)CC(=O)O
InChIInChI=1S/C24H33NO3S/c1-6-19(25(7-2)16-23(26)27)17-28-21-10-8-9-11-22(21)29-20-14-12-18(13-15-20)24(3,4)5/h8-15,19H,6-7,16-17H2,1-5H3,(H,26,27)
InChIKeyMQLVTRMXAVPNNS-UHFFFAOYSA-N
XLogP5.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid?
The IUPAC name of 2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid (CID 69004888) is 2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid?
The canonical SMILES for 2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid is CCC(COc1ccccc1Sc1ccc(C(C)(C)C)cc1)N(CC)CC(=O)O.
What is the InChIKey of 2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid?
The InChIKey is MQLVTRMXAVPNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-6-19(25(7-2)16-23(26)27)17-28-21-10-8-9-11-22(21)29-20-14-12-18(13-15-20)24(3,4)5/h8-15,19H,6-7,16-17H2,1-5H3,(H,26,27).
What are the key properties of 2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid?
2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid has a molecular weight of 415.60 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid is sourced from PubChem (CID 69004888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).