tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate

C18H22N4O6 — CID 45483375

IUPACtert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C18H22N4O6/c1-18(2,3)28-17(27)21-22(11-13(19)23)15(25)10-9-14(24)20-16(26)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H2,19,23)(H,21,27)(H,20,24,26)/b10-9+
InChIKeyUZWVYFSPNLSSJS-MDZDMXLPSA-N
MW390.40 g/mol
LogP0.25
Rot. Bonds5

About tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate

tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate (PubChem CID 45483375) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate
PubChem CID45483375
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Nametert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C18H22N4O6/c1-18(2,3)28-17(27)21-22(11-13(19)23)15(25)10-9-14(24)20-16(26)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H2,19,23)(H,21,27)(H,20,24,26)/b10-9+
InChIKeyUZWVYFSPNLSSJS-MDZDMXLPSA-N
XLogP0.25
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate (CID 45483375) is tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate is CC(C)(C)OC(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate?
The InChIKey is UZWVYFSPNLSSJS-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-18(2,3)28-17(27)21-22(11-13(19)23)15(25)10-9-14(24)20-16(26)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H2,19,23)(H,21,27)(H,20,24,26)/b10-9+.
What are the key properties of tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate?
tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate has a molecular weight of 390.40 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate is sourced from PubChem (CID 45483375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).