tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate

C12H17N3O5 — CID 10107858

IUPACtert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(N)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C12H17N3O5/c1-12(2,3)20-11(19)7-15(13)10(18)6-14-8(16)4-5-9(14)17/h4-5H,6-7,13H2,1-3H3
InChIKeyUVDJYSSYRLLDBV-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.04
Rot. Bonds4

About tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate

tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate (PubChem CID 10107858) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate
PubChem CID10107858
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nametert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(N)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C12H17N3O5/c1-12(2,3)20-11(19)7-15(13)10(18)6-14-8(16)4-5-9(14)17/h4-5H,6-7,13H2,1-3H3
InChIKeyUVDJYSSYRLLDBV-UHFFFAOYSA-N
XLogP-1.04
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate
CID 9977244
2-[Amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
CID 10036667
Di-tert-butyl 2,2'-((2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl)azanediyl)diacetate
CID 12968599
Tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate
CID 134451541
tert-butyl N-amino-N-[2-(2,5-dioxopyrrol-1-yl)acetyl]carbamate
CID 141721641
Tert-butyl 2-[[2,2-dimethylpropyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate
CID 155607021
Tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]amino]acetate
CID 157020834
Tert-butyl 2-[[2,2-dimethylpropyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate;carbon dioxide
CID 160343119
Tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate
CID 170067820
tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 80158263
ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate
CID 170570547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate (CID 10107858) is tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate is CC(C)(C)OC(=O)CN(N)C(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate?
The InChIKey is UVDJYSSYRLLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2,3)20-11(19)7-15(13)10(18)6-14-8(16)4-5-9(14)17/h4-5H,6-7,13H2,1-3H3.
What are the key properties of tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate?
tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate has a molecular weight of 283.28 g/mol, XLogP of -1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetate is sourced from PubChem (CID 10107858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).