3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate

C22H43N2O12S2Si- — CID 58903379

IUPAC3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate
SMILESCCO[Si](CCCNCC(O)COC(=O)CCSCC(C)C(=O)NC(CS(=O)(=O)[O-])C(=O)O)(OCC)OCC
InChIInChI=1S/C22H44N2O12S2Si/c1-5-34-39(35-6-2,36-7-3)12-8-10-23-13-18(25)14-33-20(26)9-11-37-15-17(4)21(27)24-19(22(28)29)16-38(30,31)32/h17-19,23,25H,5-16H2,1-4H3,(H,24,27)(H,28,29)(H,30,31,32)/p-1
InChIKeyBJDKPXIGVJYXFV-UHFFFAOYSA-M
MW619.81 g/mol
LogP-0.21
Rot. Bonds24

About 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate

3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate (PubChem CID 58903379) has the molecular formula C22H43N2O12S2Si- and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate
PubChem CID58903379
Molecular FormulaC22H43N2O12S2Si-
Molecular Weight619.81 g/mol
Exact Mass619.20
IUPAC Name3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate
SMILESCCO[Si](CCCNCC(O)COC(=O)CCSCC(C)C(=O)NC(CS(=O)(=O)[O-])C(=O)O)(OCC)OCC
InChIInChI=1S/C22H44N2O12S2Si/c1-5-34-39(35-6-2,36-7-3)12-8-10-23-13-18(25)14-33-20(26)9-11-37-15-17(4)21(27)24-19(22(28)29)16-38(30,31)32/h17-19,23,25H,5-16H2,1-4H3,(H,24,27)(H,28,29)(H,30,31,32)/p-1
InChIKeyBJDKPXIGVJYXFV-UHFFFAOYSA-M
XLogP-0.21
TPSA209.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate with MolForge

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Related Compounds

sodium 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate
CID 59439714
2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate
CID 58903437
potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate
CID 157454989
2,3-dihydroxypropyl 5-triethoxysilylpentanoate
CID 58321069
sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate
CID 59439707
N-ethyl-2-methyl-1-trimethoxysilylpropan-1-amine;[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] 2-methylprop-2-enoate
CID 87852488
4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59305878
[2-hydroxy-3-(3-triethoxysilylpropylamino)propyl] prop-2-enoate;3-trimethoxysilylpropyl acetate
CID 87800382
triethylsilyl 2-methyl-3-(3-triethoxysilylpropylamino)propanoate
CID 88852142
bis[2-(3-triethoxysilylpropylamino)ethyl] butanedioate
CID 174636831
ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 59305885
[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate
CID 59440017

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate?
The IUPAC name of 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate (CID 58903379) is 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate.
What is the SMILES notation for 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate?
The canonical SMILES for 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate is CCO[Si](CCCNCC(O)COC(=O)CCSCC(C)C(=O)NC(CS(=O)(=O)[O-])C(=O)O)(OCC)OCC.
What is the InChIKey of 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate?
The InChIKey is BJDKPXIGVJYXFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H44N2O12S2Si/c1-5-34-39(35-6-2,36-7-3)12-8-10-23-13-18(25)14-33-20(26)9-11-37-15-17(4)21(27)24-19(22(28)29)16-38(30,31)32/h17-19,23,25H,5-16H2,1-4H3,(H,24,27)(H,28,29)(H,30,31,32)/p-1.
What are the key properties of 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate?
3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate has a molecular weight of 619.81 g/mol, XLogP of -0.21, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 58903379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).