methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C14H25NO6 — CID 91480818

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-13(2,3)20-11(17)15(9-8-10(16)19-7)12(18)21-14(4,5)6/h8-9H2,1-7H3
InChIKeyMMTPESVBEVQASK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.72
Rot. Bonds3

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 91480818) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID91480818
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-13(2,3)20-11(17)15(9-8-10(16)19-7)12(18)21-14(4,5)6/h8-9H2,1-7H3
InChIKeyMMTPESVBEVQASK-UHFFFAOYSA-N
XLogP2.72
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 91480818) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is MMTPESVBEVQASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-13(2,3)20-11(17)15(9-8-10(16)19-7)12(18)21-14(4,5)6/h8-9H2,1-7H3.
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 303.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 91480818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).