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

C19H29NO7S — CID 87365440

IUPAC1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OC(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-/m0/s1
InChIKeyGTBHYTYMGDSKNM-JRZJBTRGSA-N
MW415.51 g/mol
LogP1.55
Rot. Bonds11

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

1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 87365440) has the molecular formula C19H29NO7S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Name1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID87365440
Molecular FormulaC19H29NO7S
Molecular Weight415.51 g/mol
Exact Mass415.17
IUPAC Name1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OC(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-/m0/s1
InChIKeyGTBHYTYMGDSKNM-JRZJBTRGSA-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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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of 1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (CID 87365440) is 1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for 1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for 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)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is GTBHYTYMGDSKNM-JRZJBTRGSA-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-/m0/s1.
What are the key properties of 1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
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 1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 87365440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).