methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate

C17H25N3O6S — CID 86629022

IUPACmethyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
SMILESCOC(=O)[C@H](OCc1ccccc1)C(C)(C)COS(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C17H25N3O6S/c1-17(2,13-26-27(22,23)11-7-10-19-20-18)15(16(21)24-3)25-12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyFAULXCWREJJMPA-HNNXBMFYSA-N
MW399.47 g/mol
LogP2.82
Rot. Bonds12

About methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate

methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate (PubChem CID 86629022) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
PubChem CID86629022
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Namemethyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
SMILESCOC(=O)[C@H](OCc1ccccc1)C(C)(C)COS(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C17H25N3O6S/c1-17(2,13-26-27(22,23)11-7-10-19-20-18)15(16(21)24-3)25-12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyFAULXCWREJJMPA-HNNXBMFYSA-N
XLogP2.82
TPSA127.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid
CID 88862860
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
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
2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid
CID 101093773
2-methylpropyl (2R)-4-(1-acetamidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 87366741
(2R)-3,3-dimethyl-4-(3-phenoxysulfonylpropylsulfonyloxy)-2-(1-phenylpropoxy)butanoic acid
CID 87207574
N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid
CID 123899575
phenyl 3-azidopropane-1-sulfonate
CID 174965112
(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 87365726
bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate
CID 123495976
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene
CID 122470315

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
The IUPAC name of methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate (CID 86629022) is methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate.
What is the SMILES notation for methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
The canonical SMILES for methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate is COC(=O)[C@H](OCc1ccccc1)C(C)(C)COS(=O)(=O)CCCN=[N+]=[N-].
What is the InChIKey of methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
The InChIKey is FAULXCWREJJMPA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-17(2,13-26-27(22,23)11-7-10-19-20-18)15(16(21)24-3)25-12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate?
methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate has a molecular weight of 399.47 g/mol, XLogP of 2.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate is sourced from PubChem (CID 86629022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).