[(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

C20H35NO13P2S+2 — CID 25225929

IUPAC[(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O[P+](=O)O[P+](=O)O)C(=O)OCCOC(=O)C1CCCCC1
InChIInChI=1S/C20H33NO13P2S/c1-15(22)21-10-7-13-37(28,29)32-14-20(2,3)17(33-36(27)34-35(25)26)19(24)31-12-11-30-18(23)16-8-5-4-6-9-16/h16-17H,4-14H2,1-3H3/p+2/t17-/m0/s1
InChIKeyNKLGEWVKBDLUDE-KRWDZBQOSA-P
MW591.51 g/mol
LogP2.26
Rot. Bonds17

About [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

[(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (PubChem CID 25225929) has the molecular formula C20H35NO13P2S+2 and a molecular weight of 591.51 g/mol. Its IUPAC name is [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.

Molecular Properties

Compound Name[(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
PubChem CID25225929
Molecular FormulaC20H35NO13P2S+2
Molecular Weight591.51 g/mol
Exact Mass591.13
IUPAC Name[(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O[P+](=O)O[P+](=O)O)C(=O)OCCOC(=O)C1CCCCC1
InChIInChI=1S/C20H33NO13P2S/c1-15(22)21-10-7-13-37(28,29)32-14-20(2,3)17(33-36(27)34-35(25)26)19(24)31-12-11-30-18(23)16-8-5-4-6-9-16/h16-17H,4-14H2,1-3H3/p+2/t17-/m0/s1
InChIKeyNKLGEWVKBDLUDE-KRWDZBQOSA-P
XLogP2.26
TPSA197.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium with MolForge

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Related Compounds

2-[(2R)-4-(3-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phosphonooxybutanoyl]oxyethyl cyclohexanecarboxylate
CID 54755151
2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225547
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423807
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 87635586
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533
[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate
CID 90794526
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The IUPAC name of [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (CID 25225929) is [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.
What is the SMILES notation for [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The canonical SMILES for [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O[P+](=O)O[P+](=O)O)C(=O)OCCOC(=O)C1CCCCC1.
What is the InChIKey of [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The InChIKey is NKLGEWVKBDLUDE-KRWDZBQOSA-P. The full InChI is InChI=1S/C20H33NO13P2S/c1-15(22)21-10-7-13-37(28,29)32-14-20(2,3)17(33-36(27)34-35(25)26)19(24)31-12-11-30-18(23)16-8-5-4-6-9-16/h16-17H,4-14H2,1-3H3/p+2/t17-/m0/s1.
What are the key properties of [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
[(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium has a molecular weight of 591.51 g/mol, XLogP of 2.26, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(3-acetamidopropylsulfonyloxy)-1-[2-(cyclohexanecarbonyloxy)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]oxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is sourced from PubChem (CID 25225929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).