3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid

C20H28O9S2 — CID 140845629

IUPAC3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid
SMILESCOCCOC(=O)OC[C@](C)(CO)C(=O)OCc1ccc(CSSCCC(=O)O)cc1
InChIInChI=1S/C20H28O9S2/c1-20(13-21,14-29-19(25)27-9-8-26-2)18(24)28-11-15-3-5-16(6-4-15)12-31-30-10-7-17(22)23/h3-6,21H,7-14H2,1-2H3,(H,22,23)/t20-/m0/s1
InChIKeyMIJSTWHREOBAFT-FQEVSTJZSA-N
MW476.57 g/mol
LogP2.88
Rot. Bonds15

About 3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid

3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid (PubChem CID 140845629) has the molecular formula C20H28O9S2 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid
PubChem CID140845629
Molecular FormulaC20H28O9S2
Molecular Weight476.57 g/mol
Exact Mass476.12
IUPAC Name3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid
SMILESCOCCOC(=O)OC[C@](C)(CO)C(=O)OCc1ccc(CSSCCC(=O)O)cc1
InChIInChI=1S/C20H28O9S2/c1-20(13-21,14-29-19(25)27-9-8-26-2)18(24)28-11-15-3-5-16(6-4-15)12-31-30-10-7-17(22)23/h3-6,21H,7-14H2,1-2H3,(H,22,23)/t20-/m0/s1
InChIKeyMIJSTWHREOBAFT-FQEVSTJZSA-N
XLogP2.88
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

sodium;[4-(chloromethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;methyl-oxido-oxo-sulfanylidene-λ6-sulfane;[4-(methylsulfonylsulfanylmethyl)phenyl]methyl 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate
CID 158868051
[4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid
CID 148779389
(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
CID 59608843
benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 58312474
3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
CID 177101859
(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate
CID 122222006
2-[2-(azepan-1-yl)ethylsulfanyl]ethyl 2-(hydroxymethyl)-3-[2-(2-methoxyethoxy)ethoxycarbonyloxy]-2-methylpropanoate
CID 166042263
tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
CID 167311092
2-(2-methoxyethoxy)ethyl 2-[[4-(2-chloro-2-oxoethyl)phenyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 163775840
fluoromethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate
CID 130438606
ethyl 2-(hydroxymethyl)-2-methyl-3-[2-(3-oxopropoxy)ethoxycarbonyloxy]propanoate
CID 58312472
[3-[2-[4-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]phenoxy]ethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 102257747

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid?
The IUPAC name of 3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid (CID 140845629) is 3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid is COCCOC(=O)OC[C@](C)(CO)C(=O)OCc1ccc(CSSCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid?
The InChIKey is MIJSTWHREOBAFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28O9S2/c1-20(13-21,14-29-19(25)27-9-8-26-2)18(24)28-11-15-3-5-16(6-4-15)12-31-30-10-7-17(22)23/h3-6,21H,7-14H2,1-2H3,(H,22,23)/t20-/m0/s1.
What are the key properties of 3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid?
3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid has a molecular weight of 476.57 g/mol, XLogP of 2.88, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S)-2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoyl]oxymethyl]phenyl]methyldisulfanyl]propanoic acid is sourced from PubChem (CID 140845629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).