methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H23NO7S — CID 166060836

IUPACmethyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H23NO7S/c1-16(2,3)23-15(19)17-10-13(14(18)22-4)24-25(20,21)11-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)
InChIKeyWMHFQHUJSBOXEW-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.60
Rot. Bonds7

About methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 166060836) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID166060836
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Namemethyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H23NO7S/c1-16(2,3)23-15(19)17-10-13(14(18)22-4)24-25(20,21)11-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)
InChIKeyWMHFQHUJSBOXEW-UHFFFAOYSA-N
XLogP1.60
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.60
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

methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate
CID 67723686
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
benzyl (2R)-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxycarbonylamino)propanoate
CID 153440550
methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 10625331
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 166060836) is methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CNC(=O)OC(C)(C)C)OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WMHFQHUJSBOXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-16(2,3)23-15(19)17-10-13(14(18)22-4)24-25(20,21)11-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19).
What are the key properties of methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 373.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 166060836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).