tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate

C21H39NO6 — CID 10873099

IUPACtert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO6/c1-19(2,3)26-16(23)10-13-22(14-11-17(24)27-20(4,5)6)15-12-18(25)28-21(7,8)9/h10-15H2,1-9H3
InChIKeyXIKXZLRFJSDPTR-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.48
Rot. Bonds9

About tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate

tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate (PubChem CID 10873099) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
PubChem CID10873099
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Nametert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO6/c1-19(2,3)26-16(23)10-13-22(14-11-17(24)27-20(4,5)6)15-12-18(25)28-21(7,8)9/h10-15H2,1-9H3
InChIKeyXIKXZLRFJSDPTR-UHFFFAOYSA-N
XLogP3.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate (CID 10873099) is tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate is CC(C)(C)OC(=O)CCN(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
The InChIKey is XIKXZLRFJSDPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO6/c1-19(2,3)26-16(23)10-13-22(14-11-17(24)27-20(4,5)6)15-12-18(25)28-21(7,8)9/h10-15H2,1-9H3.
What are the key properties of tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate has a molecular weight of 401.54 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 10873099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).