2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid

C37H59NO5S2 — CID 142091621

About 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid

2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid (PubChem CID 142091621) has the molecular formula C37H59NO5S2 and a molecular weight of 662.01 g/mol. Its IUPAC name is 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid
• PubChem CID: 142091621
• Molecular Formula: C37H59NO5S2
• Molecular Weight: 662.01 g/mol
• Exact Mass: 661.38
• IUPAC Name: 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid
• SMILES: CCC(C)(C)c1cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OCC(O)CNCC(=O)O
• InChI: InChI=1S/C37H59NO5S2/c1-15-36(11,12)29-19-25(18-28(35(8,9)10)32(29)43-22-23(39)20-38-21-30(40)41)45-37(13,14)44-24-16-26(33(2,3)4)31(42)27(17-24)34(5,6)7/h16-19,23,38-39,42H,15,20-22H2,1-14H3,(H,40,41)
• InChIKey: QYAMCRJAHQRJNN-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 99.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.01
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid?

The IUPAC name of 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid (CID 142091621) is 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid is CCC(C)(C)c1cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OCC(O)CNCC(=O)O.

What is the InChIKey of 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid?

The InChIKey is QYAMCRJAHQRJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59NO5S2/c1-15-36(11,12)29-19-25(18-28(35(8,9)10)32(29)43-22-23(39)20-38-21-30(40)41)45-37(13,14)44-24-16-26(33(2,3)4)31(42)27(17-24)34(5,6)7/h16-19,23,38-39,42H,15,20-22H2,1-14H3,(H,40,41).

What are the key properties of 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid?

2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid has a molecular weight of 662.01 g/mol, XLogP of 9.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid is sourced from PubChem (CID 142091621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).