tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate

C13H24N4O5 — CID 170067819

IUPACtert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate
SMILESCC(=O)CN(C(=O)CN)N(CC(=O)OC(C)(C)C)C(=O)CN
InChIInChI=1S/C13H24N4O5/c1-9(18)7-16(10(19)5-14)17(11(20)6-15)8-12(21)22-13(2,3)4/h5-8,14-15H2,1-4H3
InChIKeyLJFLGDZCUFKVDV-UHFFFAOYSA-N
MW316.36 g/mol
LogP-1.59
Rot. Bonds6

About tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate

tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate (PubChem CID 170067819) has the molecular formula C13H24N4O5 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate
PubChem CID170067819
Molecular FormulaC13H24N4O5
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Nametert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate
SMILESCC(=O)CN(C(=O)CN)N(CC(=O)OC(C)(C)C)C(=O)CN
InChIInChI=1S/C13H24N4O5/c1-9(18)7-16(10(19)5-14)17(11(20)6-15)8-12(21)22-13(2,3)4/h5-8,14-15H2,1-4H3
InChIKeyLJFLGDZCUFKVDV-UHFFFAOYSA-N
XLogP-1.59
TPSA136.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate?
The IUPAC name of tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate (CID 170067819) is tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate is CC(=O)CN(C(=O)CN)N(CC(=O)OC(C)(C)C)C(=O)CN.
What is the InChIKey of tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate?
The InChIKey is LJFLGDZCUFKVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O5/c1-9(18)7-16(10(19)5-14)17(11(20)6-15)8-12(21)22-13(2,3)4/h5-8,14-15H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate?
tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate has a molecular weight of 316.36 g/mol, XLogP of -1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-aminoacetyl)-[(2-aminoacetyl)-(2-oxopropyl)amino]amino]acetate is sourced from PubChem (CID 170067819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).