3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid

C38H60O6S — CID 88672807

IUPAC3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid
SMILESCC(C)c1cc(CCCS(CCCc2cc(C(C)C)cc(C(C)(C)C)c2O)(CCC(=O)O)CCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H60O6S/c1-25(2)29-21-27(35(43)31(23-29)37(5,6)7)13-11-17-45(19-15-33(39)40,20-16-34(41)42)18-12-14-28-22-30(26(3)4)24-32(36(28)44)38(8,9)10/h21-26,43-44H,11-20H2,1-10H3,(H,39,40)(H,41,42)
InChIKeyGCMHOOTWUGYKSR-UHFFFAOYSA-N
MW644.96 g/mol
LogP9.26
Rot. Bonds16

About 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid

3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid (PubChem CID 88672807) has the molecular formula C38H60O6S and a molecular weight of 644.96 g/mol. Its IUPAC name is 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid
PubChem CID88672807
Molecular FormulaC38H60O6S
Molecular Weight644.96 g/mol
Exact Mass644.41
IUPAC Name3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid
SMILESCC(C)c1cc(CCCS(CCCc2cc(C(C)C)cc(C(C)(C)C)c2O)(CCC(=O)O)CCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H60O6S/c1-25(2)29-21-27(35(43)31(23-29)37(5,6)7)13-11-17-45(19-15-33(39)40,20-16-34(41)42)18-12-14-28-22-30(26(3)4)24-32(36(28)44)38(8,9)10/h21-26,43-44H,11-20H2,1-10H3,(H,39,40)(H,41,42)
InChIKeyGCMHOOTWUGYKSR-UHFFFAOYSA-N
XLogP9.26
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.96
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid with MolForge

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Related Compounds

3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
CID 117395317
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
4-(2-hydroxy-5-propan-2-ylphenyl)butanoic acid
CID 83890595
4-(3-tert-butyl-2-hydroxyphenyl)butanoic acid
CID 117345129
1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)
CID 161100120
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
CID 170872551
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propyl]-4-methylphenol
CID 24841439
3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911

Frequently Asked Questions

What is the IUPAC name of 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid?
The IUPAC name of 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid (CID 88672807) is 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid.
What is the SMILES notation for 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid?
The canonical SMILES for 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid is CC(C)c1cc(CCCS(CCCc2cc(C(C)C)cc(C(C)(C)C)c2O)(CCC(=O)O)CCC(=O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid?
The InChIKey is GCMHOOTWUGYKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O6S/c1-25(2)29-21-27(35(43)31(23-29)37(5,6)7)13-11-17-45(19-15-33(39)40,20-16-34(41)42)18-12-14-28-22-30(26(3)4)24-32(36(28)44)38(8,9)10/h21-26,43-44H,11-20H2,1-10H3,(H,39,40)(H,41,42).
What are the key properties of 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid?
3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid has a molecular weight of 644.96 g/mol, XLogP of 9.26, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid is sourced from PubChem (CID 88672807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).