2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate

C20H36NO12PS — CID 54755151

IUPAC2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](OP(=O)(O)O)C(=O)OCCOC(=O)C1CCCCC1
InChIInChI=1S/C20H36NO12PS/c1-15(22)21-10-7-13-35(28,29)32-14-20(2,3)17(33-34(25,26)27)19(24)31-12-11-30-18(23)16-8-5-4-6-9-16/h16-17H,4-14H2,1-3H3,(H,21,22)(H2,25,26,27)/t17-/m0/s1
InChIKeyYJSYOPGPGLYHTA-KRWDZBQOSA-N
MW545.54 g/mol
LogP1.03
Rot. Bonds15

About 2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate

2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate (PubChem CID 54755151) has the molecular formula C20H36NO12PS and a molecular weight of 545.54 g/mol. Its IUPAC name is 2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate
PubChem CID54755151
Molecular FormulaC20H36NO12PS
Molecular Weight545.54 g/mol
Exact Mass545.17
IUPAC Name2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](OP(=O)(O)O)C(=O)OCCOC(=O)C1CCCCC1
InChIInChI=1S/C20H36NO12PS/c1-15(22)21-10-7-13-35(28,29)32-14-20(2,3)17(33-34(25,26)27)19(24)31-12-11-30-18(23)16-8-5-4-6-9-16/h16-17H,4-14H2,1-3H3,(H,21,22)(H2,25,26,27)/t17-/m0/s1
InChIKeyYJSYOPGPGLYHTA-KRWDZBQOSA-N
XLogP1.03
TPSA191.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate?
The IUPAC name of 2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate (CID 54755151) is 2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate?
The canonical SMILES for 2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](OP(=O)(O)O)C(=O)OCCOC(=O)C1CCCCC1.
What is the InChIKey of 2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate?
The InChIKey is YJSYOPGPGLYHTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H36NO12PS/c1-15(22)21-10-7-13-35(28,29)32-14-20(2,3)17(33-34(25,26)27)19(24)31-12-11-30-18(23)16-8-5-4-6-9-16/h16-17H,4-14H2,1-3H3,(H,21,22)(H2,25,26,27)/t17-/m0/s1.
What are the key properties of 2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate?
2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate has a molecular weight of 545.54 g/mol, XLogP of 1.03, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate is sourced from PubChem (CID 54755151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).