[3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate

C20H32N2O5 — CID 90831077

IUPAC[3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(OCCN(C)CCN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H32N2O5/c1-7-18(23)26-17-10-8-9-16(15-17)25-14-13-21(5)11-12-22(6)19(24)27-20(2,3)4/h8-10,15H,7,11-14H2,1-6H3
InChIKeyYTYJICGNJCRPLB-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.18
Rot. Bonds9

About [3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate

[3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate (PubChem CID 90831077) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is [3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate.

Molecular Properties

Compound Name[3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate
PubChem CID90831077
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name[3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(OCCN(C)CCN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H32N2O5/c1-7-18(23)26-17-10-8-9-16(15-17)25-14-13-21(5)11-12-22(6)19(24)27-20(2,3)4/h8-10,15H,7,11-14H2,1-6H3
InChIKeyYTYJICGNJCRPLB-UHFFFAOYSA-N
XLogP3.18
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate?
The IUPAC name of [3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate (CID 90831077) is [3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate.
What is the SMILES notation for [3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate?
The canonical SMILES for [3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate is CCC(=O)Oc1cccc(OCCN(C)CCN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate?
The InChIKey is YTYJICGNJCRPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-7-18(23)26-17-10-8-9-16(15-17)25-14-13-21(5)11-12-22(6)19(24)27-20(2,3)4/h8-10,15H,7,11-14H2,1-6H3.
What are the key properties of [3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate?
[3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate has a molecular weight of 380.49 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate is sourced from PubChem (CID 90831077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).