1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate

C20H39NO6 — CID 166941856

IUPAC1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate
SMILESCC(C)OC(=O)CCC(NCC(C)OC(C)OC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO6/c1-13(2)24-16(6)26-15(5)12-21-17(19(23)27-20(7,8)9)10-11-18(22)25-14(3)4/h13-17,21H,10-12H2,1-9H3
InChIKeyXRMPWODBGWBXJZ-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.19
Rot. Bonds12

About 1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate

1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate (PubChem CID 166941856) has the molecular formula C20H39NO6 and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate
PubChem CID166941856
Molecular FormulaC20H39NO6
Molecular Weight389.53 g/mol
Exact Mass389.28
IUPAC Name1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate
SMILESCC(C)OC(=O)CCC(NCC(C)OC(C)OC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO6/c1-13(2)24-16(6)26-15(5)12-21-17(19(23)27-20(7,8)9)10-11-18(22)25-14(3)4/h13-17,21H,10-12H2,1-9H3
InChIKeyXRMPWODBGWBXJZ-UHFFFAOYSA-N
XLogP3.19
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate (CID 166941856) is 1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate is CC(C)OC(=O)CCC(NCC(C)OC(C)OC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate?
The InChIKey is XRMPWODBGWBXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO6/c1-13(2)24-16(6)26-15(5)12-21-17(19(23)27-20(7,8)9)10-11-18(22)25-14(3)4/h13-17,21H,10-12H2,1-9H3.
What are the key properties of 1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate?
1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate has a molecular weight of 389.53 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-propan-2-yl 2-[2-(1-propan-2-yloxyethoxy)propylamino]pentanedioate is sourced from PubChem (CID 166941856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).