sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate

C20H26NNaO8S2 — CID 23579811

IUPACsodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate
SMILESC=C(C)C(=O)OCCNC(=O)OCCSCC(C)c1ccc(S(=O)(=O)CC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H27NO8S2.Na/c1-14(2)19(24)28-9-8-21-20(25)29-10-11-30-12-15(3)16-4-6-17(7-5-16)31(26,27)13-18(22)23;/h4-7,15H,1,8-13H2,2-3H3,(H,21,25)(H,22,23);/q;+1/p-1
InChIKeyFSDXMARQVKUYGQ-UHFFFAOYSA-M
MW495.55 g/mol
LogP-2.10
Rot. Bonds13

About sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate

sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate (PubChem CID 23579811) has the molecular formula C20H26NNaO8S2 and a molecular weight of 495.55 g/mol. Its IUPAC name is sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namesodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate
PubChem CID23579811
Molecular FormulaC20H26NNaO8S2
Molecular Weight495.55 g/mol
Exact Mass495.10
IUPAC Namesodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate
SMILESC=C(C)C(=O)OCCNC(=O)OCCSCC(C)c1ccc(S(=O)(=O)CC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H27NO8S2.Na/c1-14(2)19(24)28-9-8-21-20(25)29-10-11-30-12-15(3)16-4-6-17(7-5-16)31(26,27)13-18(22)23;/h4-7,15H,1,8-13H2,2-3H3,(H,21,25)(H,22,23);/q;+1/p-1
InChIKeyFSDXMARQVKUYGQ-UHFFFAOYSA-M
XLogP-2.10
TPSA138.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propyl]sulfanylethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89211760
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 23528158
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157246062
2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 59017101
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate?
The IUPAC name of sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate (CID 23579811) is sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate.
What is the SMILES notation for sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate?
The canonical SMILES for sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate is C=C(C)C(=O)OCCNC(=O)OCCSCC(C)c1ccc(S(=O)(=O)CC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate?
The InChIKey is FSDXMARQVKUYGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27NO8S2.Na/c1-14(2)19(24)28-9-8-21-20(25)29-10-11-30-12-15(3)16-4-6-17(7-5-16)31(26,27)13-18(22)23;/h4-7,15H,1,8-13H2,2-3H3,(H,21,25)(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate?
sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate has a molecular weight of 495.55 g/mol, XLogP of -2.10, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propan-2-yl]phenyl]sulfonylacetate is sourced from PubChem (CID 23579811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).