1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate

C32H45NO10S — CID 87423220

IUPAC1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
SMILESCCC(NC(C)=O)S(=O)(=O)OCC(C)(C)[C@@H](OCc1ccccc1)C(=O)OC(C)OC(=O)C(C)(C)COCc1ccccc1
InChIInChI=1S/C32H45NO10S/c1-8-27(33-23(2)34)44(37,38)41-22-31(4,5)28(40-20-26-17-13-10-14-18-26)29(35)42-24(3)43-30(36)32(6,7)21-39-19-25-15-11-9-12-16-25/h9-18,24,27-28H,8,19-22H2,1-7H3,(H,33,34)/t24?,27?,28-/m0/s1
InChIKeyHVHQYHMODXSHOC-NMPMCGMKSA-N
MW635.78 g/mol
LogP4.49
Rot. Bonds18

About 1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate

1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate (PubChem CID 87423220) has the molecular formula C32H45NO10S and a molecular weight of 635.78 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
PubChem CID87423220
Molecular FormulaC32H45NO10S
Molecular Weight635.78 g/mol
Exact Mass635.28
IUPAC Name1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
SMILESCCC(NC(C)=O)S(=O)(=O)OCC(C)(C)[C@@H](OCc1ccccc1)C(=O)OC(C)OC(=O)C(C)(C)COCc1ccccc1
InChIInChI=1S/C32H45NO10S/c1-8-27(33-23(2)34)44(37,38)41-22-31(4,5)28(40-20-26-17-13-10-14-18-26)29(35)42-24(3)43-30(36)32(6,7)21-39-19-25-15-11-9-12-16-25/h9-18,24,27-28H,8,19-22H2,1-7H3,(H,33,34)/t24?,27?,28-/m0/s1
InChIKeyHVHQYHMODXSHOC-NMPMCGMKSA-N
XLogP4.49
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.78
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 87366741
methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 86629022
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide
CID 139801057
benzyl 3,3,4-trimethylpentanoate
CID 162413973
N-[(2S)-butan-2-yl]-2-phenylmethoxyacetamide
CID 95358537
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
[(2S)-butan-2-yl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680450
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
N-(3-hydroxy-4-phenylmethoxypentan-2-yl)acetamide
CID 123756528
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
The IUPAC name of 1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate (CID 87423220) is 1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate.
What is the SMILES notation for 1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
The canonical SMILES for 1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate is CCC(NC(C)=O)S(=O)(=O)OCC(C)(C)[C@@H](OCc1ccccc1)C(=O)OC(C)OC(=O)C(C)(C)COCc1ccccc1.
What is the InChIKey of 1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
The InChIKey is HVHQYHMODXSHOC-NMPMCGMKSA-N. The full InChI is InChI=1S/C32H45NO10S/c1-8-27(33-23(2)34)44(37,38)41-22-31(4,5)28(40-20-26-17-13-10-14-18-26)29(35)42-24(3)43-30(36)32(6,7)21-39-19-25-15-11-9-12-16-25/h9-18,24,27-28H,8,19-22H2,1-7H3,(H,33,34)/t24?,27?,28-/m0/s1.
What are the key properties of 1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate has a molecular weight of 635.78 g/mol, XLogP of 4.49, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate is sourced from PubChem (CID 87423220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).