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

C15H28N2O8S — CID 25226460

IUPACmethyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(COS(=O)(=O)CCCNC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O8S/c1-11(18)16-8-7-9-26(21,22)24-10-15(5,12(19)23-6)17-13(20)25-14(2,3)4/h7-10H2,1-6H3,(H,16,18)(H,17,20)
InChIKeyURTFHPQRGPOJGG-UHFFFAOYSA-N
MW396.46 g/mol
LogP0.32
Rot. Bonds9

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

methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 25226460) has the molecular formula C15H28N2O8S and a molecular weight of 396.46 g/mol. Its IUPAC name is methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID25226460
Molecular FormulaC15H28N2O8S
Molecular Weight396.46 g/mol
Exact Mass396.16
IUPAC Namemethyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(COS(=O)(=O)CCCNC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O8S/c1-11(18)16-8-7-9-26(21,22)24-10-15(5,12(19)23-6)17-13(20)25-14(2,3)4/h7-10H2,1-6H3,(H,16,18)(H,17,20)
InChIKeyURTFHPQRGPOJGG-UHFFFAOYSA-N
XLogP0.32
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 25226460) is methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(C)(COS(=O)(=O)CCCNC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is URTFHPQRGPOJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O8S/c1-11(18)16-8-7-9-26(21,22)24-10-15(5,12(19)23-6)17-13(20)25-14(2,3)4/h7-10H2,1-6H3,(H,16,18)(H,17,20).
What are the key properties of methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 396.46 g/mol, XLogP of 0.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 25226460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).