2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid

C21H30O8S — CID 54311988

IUPAC2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid
SMILESCC(C)(C)c1cc(CCC(=O)OC(SC(O)C(=O)O)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H30O8S/c1-20(2,3)12-9-11(10-13(15(12)23)21(4,5)6)7-8-14(22)29-19(17(26)27)30-18(28)16(24)25/h9-10,18-19,23,28H,7-8H2,1-6H3,(H,24,25)(H,26,27)
InChIKeySLNUFDWMDKOKBZ-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.01
Rot. Bonds8

About 2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid

2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid (PubChem CID 54311988) has the molecular formula C21H30O8S and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid
PubChem CID54311988
Molecular FormulaC21H30O8S
Molecular Weight442.53 g/mol
Exact Mass442.17
IUPAC Name2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid
SMILESCC(C)(C)c1cc(CCC(=O)OC(SC(O)C(=O)O)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H30O8S/c1-20(2,3)12-9-11(10-13(15(12)23)21(4,5)6)7-8-14(22)29-19(17(26)27)30-18(28)16(24)25/h9-10,18-19,23,28H,7-8H2,1-6H3,(H,24,25)(H,26,27)
InChIKeySLNUFDWMDKOKBZ-UHFFFAOYSA-N
XLogP3.01
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 58798051
[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87968757
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 174350631
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 167536118

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid?
The IUPAC name of 2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid (CID 54311988) is 2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid.
What is the SMILES notation for 2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid?
The canonical SMILES for 2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid is CC(C)(C)c1cc(CCC(=O)OC(SC(O)C(=O)O)C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid?
The InChIKey is SLNUFDWMDKOKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O8S/c1-20(2,3)12-9-11(10-13(15(12)23)21(4,5)6)7-8-14(22)29-19(17(26)27)30-18(28)16(24)25/h9-10,18-19,23,28H,7-8H2,1-6H3,(H,24,25)(H,26,27).
What are the key properties of 2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid?
2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid has a molecular weight of 442.53 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid is sourced from PubChem (CID 54311988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).