tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate

C13H22N4O5 — CID 122234365

IUPACtert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O5/c1-8(2)11(20)15-6-9(18)14-7-10(19)16-17-12(21)22-13(3,4)5/h1,6-7H2,2-5H3,(H,14,18)(H,15,20)(H,16,19)(H,17,21)
InChIKeyIDQVJOZQMSHILX-UHFFFAOYSA-N
MW314.34 g/mol
LogP-0.65
Rot. Bonds5

About tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate

tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate (PubChem CID 122234365) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate
PubChem CID122234365
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Nametert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O5/c1-8(2)11(20)15-6-9(18)14-7-10(19)16-17-12(21)22-13(3,4)5/h1,6-7H2,2-5H3,(H,14,18)(H,15,20)(H,16,19)(H,17,21)
InChIKeyIDQVJOZQMSHILX-UHFFFAOYSA-N
XLogP-0.65
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate (CID 122234365) is tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate is C=C(C)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate?
The InChIKey is IDQVJOZQMSHILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-8(2)11(20)15-6-9(18)14-7-10(19)16-17-12(21)22-13(3,4)5/h1,6-7H2,2-5H3,(H,14,18)(H,15,20)(H,16,19)(H,17,21).
What are the key properties of tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate?
tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate has a molecular weight of 314.34 g/mol, XLogP of -0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]carbamate is sourced from PubChem (CID 122234365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).