tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate

C17H26N4O4 — CID 102133924

IUPACtert-butyl 3,5-bis(3-aminopropanoylamino)benzoate
SMILESCC(C)(C)OC(=O)c1cc(NC(=O)CCN)cc(NC(=O)CCN)c1
InChIInChI=1S/C17H26N4O4/c1-17(2,3)25-16(24)11-8-12(20-14(22)4-6-18)10-13(9-11)21-15(23)5-7-19/h8-10H,4-7,18-19H2,1-3H3,(H,20,22)(H,21,23)
InChIKeySGIYQJAUGRYJOD-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.22
Rot. Bonds7

About tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate

tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate (PubChem CID 102133924) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 3,5-bis(3-aminopropanoylamino)benzoate
PubChem CID102133924
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 3,5-bis(3-aminopropanoylamino)benzoate
SMILESCC(C)(C)OC(=O)c1cc(NC(=O)CCN)cc(NC(=O)CCN)c1
InChIInChI=1S/C17H26N4O4/c1-17(2,3)25-16(24)11-8-12(20-14(22)4-6-18)10-13(9-11)21-15(23)5-7-19/h8-10H,4-7,18-19H2,1-3H3,(H,20,22)(H,21,23)
InChIKeySGIYQJAUGRYJOD-UHFFFAOYSA-N
XLogP1.22
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate?
The IUPAC name of tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate (CID 102133924) is tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate.
What is the SMILES notation for tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate?
The canonical SMILES for tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate is CC(C)(C)OC(=O)c1cc(NC(=O)CCN)cc(NC(=O)CCN)c1.
What is the InChIKey of tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate?
The InChIKey is SGIYQJAUGRYJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-17(2,3)25-16(24)11-8-12(20-14(22)4-6-18)10-13(9-11)21-15(23)5-7-19/h8-10H,4-7,18-19H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate?
tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate has a molecular weight of 350.42 g/mol, XLogP of 1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate is sourced from PubChem (CID 102133924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).