2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid

C23H31NO3S — CID 11281066

IUPAC2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CCOc1ccccc1Sc1ccc(C(C)(C)C)cc1)CC(=O)O
InChIInChI=1S/C23H31NO3S/c1-17(2)24(16-22(25)26)14-15-27-20-8-6-7-9-21(20)28-19-12-10-18(11-13-19)23(3,4)5/h6-13,17H,14-16H2,1-5H3,(H,25,26)
InChIKeyJOKIBAARUVNOTK-UHFFFAOYSA-N
MW401.57 g/mol
LogP5.31
Rot. Bonds9

About 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid

2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid (PubChem CID 11281066) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid
PubChem CID11281066
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CCOc1ccccc1Sc1ccc(C(C)(C)C)cc1)CC(=O)O
InChIInChI=1S/C23H31NO3S/c1-17(2)24(16-22(25)26)14-15-27-20-8-6-7-9-21(20)28-19-12-10-18(11-13-19)23(3,4)5/h6-13,17H,14-16H2,1-5H3,(H,25,26)
InChIKeyJOKIBAARUVNOTK-UHFFFAOYSA-N
XLogP5.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-tert-butylphenyl)sulfanylphenoxy]butan-2-yl-ethylamino]acetic acid
CID 69004888
2-[2-(2-methylphenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838634
2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid
CID 11749878
2-[2-[(2-methylpropan-2-yl)oxy]ethyl-propan-2-ylamino]acetic acid
CID 112590569
2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838792
2-[(2-hydroxy-2-phenylpropyl)-propan-2-ylamino]acetic acid
CID 62375672
1-[2-(4-tert-butylphenyl)sulfanylphenyl]ethanol
CID 63814608
2-[2-[2-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]ethoxy]ethyl-propan-2-ylamino]acetic acid
CID 134217170
1-[2-[2-[cyclopropylmethyl(propan-2-yl)amino]ethoxy]phenyl]ethanone
CID 60966894
4-[2-phenoxyethyl(propan-2-yl)amino]butanoic acid
CID 55027827
2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid
CID 65247827
2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 60832572

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid (CID 11281066) is 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid is CC(C)N(CCOc1ccccc1Sc1ccc(C(C)(C)C)cc1)CC(=O)O.
What is the InChIKey of 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid?
The InChIKey is JOKIBAARUVNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-17(2)24(16-22(25)26)14-15-27-20-8-6-7-9-21(20)28-19-12-10-18(11-13-19)23(3,4)5/h6-13,17H,14-16H2,1-5H3,(H,25,26).
What are the key properties of 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid?
2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid has a molecular weight of 401.57 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 11281066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).