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

C22H35NO7S — CID 87366741

IUPAC2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
SMILESCCC(NC(C)=O)S(=O)(=O)OCC(C)(C)[C@@H](OCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C22H35NO7S/c1-7-19(23-17(4)24)31(26,27)30-15-22(5,6)20(21(25)29-13-16(2)3)28-14-18-11-9-8-10-12-18/h8-12,16,19-20H,7,13-15H2,1-6H3,(H,23,24)/t19?,20-/m0/s1
InChIKeyDGTXENCNKYZXBK-ANYOKISRSA-N
MW457.59 g/mol
LogP3.02
Rot. Bonds13

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

2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate (PubChem CID 87366741) has the molecular formula C22H35NO7S and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate.

Molecular Properties

Compound Name2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
PubChem CID87366741
Molecular FormulaC22H35NO7S
Molecular Weight457.59 g/mol
Exact Mass457.21
IUPAC Name2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
SMILESCCC(NC(C)=O)S(=O)(=O)OCC(C)(C)[C@@H](OCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C22H35NO7S/c1-7-19(23-17(4)24)31(26,27)30-15-22(5,6)20(21(25)29-13-16(2)3)28-14-18-11-9-8-10-12-18/h8-12,16,19-20H,7,13-15H2,1-6H3,(H,23,24)/t19?,20-/m0/s1
InChIKeyDGTXENCNKYZXBK-ANYOKISRSA-N
XLogP3.02
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxyethyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 87423220
2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 170096210
methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 86629022
2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
CID 10759382
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
potassium 2-phenylmethoxypropanoylazanide
CID 143775552
2-methylpropyl 2-benzylbutanoate
CID 163514703
N-(3-hydroxy-4-phenylmethoxypentan-2-yl)acetamide
CID 123756528
sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide
CID 158523261
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
1-benzyl-3-(2-methylpropoxy)urea
CID 103829351
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
The IUPAC name of 2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate (CID 87366741) is 2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate.
What is the SMILES notation for 2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
The canonical SMILES for 2-methylpropyl (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)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
The InChIKey is DGTXENCNKYZXBK-ANYOKISRSA-N. The full InChI is InChI=1S/C22H35NO7S/c1-7-19(23-17(4)24)31(26,27)30-15-22(5,6)20(21(25)29-13-16(2)3)28-14-18-11-9-8-10-12-18/h8-12,16,19-20H,7,13-15H2,1-6H3,(H,23,24)/t19?,20-/m0/s1.
What are the key properties of 2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate has a molecular weight of 457.59 g/mol, XLogP of 3.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate is sourced from PubChem (CID 87366741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).