[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

C19H29NO7S — CID 87366575

IUPAC[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C19H29NO7S/c1-14(16-9-6-5-7-10-16)27-18(23)17(22)19(3,4)13-26-28(24,25)12-8-11-20-15(2)21/h5-7,9-10,14,17,22H,8,11-13H2,1-4H3,(H,20,21)/t14-,17+/m1/s1
InChIKeyGTBHYTYMGDSKNM-PBHICJAKSA-N
MW415.51 g/mol
LogP1.55
Rot. Bonds11

About [(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 87366575) has the molecular formula C19H29NO7S and a molecular weight of 415.51 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID87366575
Molecular FormulaC19H29NO7S
Molecular Weight415.51 g/mol
Exact Mass415.17
IUPAC Name[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C19H29NO7S/c1-14(16-9-6-5-7-10-16)27-18(23)17(22)19(3,4)13-26-28(24,25)12-8-11-20-15(2)21/h5-7,9-10,14,17,22H,8,11-13H2,1-4H3,(H,20,21)/t14-,17+/m1/s1
InChIKeyGTBHYTYMGDSKNM-PBHICJAKSA-N
XLogP1.55
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87365440
[pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423248
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
[(2R)-2-(2,2-dimethylpropanoyloxy)propyl] 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423714
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
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
benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate
CID 25226464
2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225547

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of [(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (CID 87366575) is [(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for [(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for [(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is GTBHYTYMGDSKNM-PBHICJAKSA-N. The full InChI is InChI=1S/C19H29NO7S/c1-14(16-9-6-5-7-10-16)27-18(23)17(22)19(3,4)13-26-28(24,25)12-8-11-20-15(2)21/h5-7,9-10,14,17,22H,8,11-13H2,1-4H3,(H,20,21)/t14-,17+/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 415.51 g/mol, XLogP of 1.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 87366575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).