(E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid

C12H20N2O4 — CID 91540710

IUPAC(E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid
SMILESC/C=C(C(=O)O)\C(=N\CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-6-8(10(15)16)9(13-7-2)14-11(17)18-12(3,4)5/h6H,7H2,1-5H3,(H,15,16)(H,13,14,17)/b8-6+
InChIKeyCUJSWALLHNZBHR-SOFGYWHQSA-N
MW256.30 g/mol
LogP1.96
Rot. Bonds3

About (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid

(E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid (PubChem CID 91540710) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid
PubChem CID91540710
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid
SMILESC/C=C(C(=O)O)\C(=N\CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-6-8(10(15)16)9(13-7-2)14-11(17)18-12(3,4)5/h6H,7H2,1-5H3,(H,15,16)(H,13,14,17)/b8-6+
InChIKeyCUJSWALLHNZBHR-SOFGYWHQSA-N
XLogP1.96
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
tert-butyl N-[N-ethyl-C-(3-hydroxyazetidin-1-yl)carbonimidoyl]carbamate
CID 137402273
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
tert-butyl N-[1-(propylideneamino)ethenyl]carbamate
CID 174088644
tert-butyl N-propanoylcarbamate;molecular fluorine
CID 90778039
tert-butyl N-(N-ethyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 178113267
tert-butyl (NE)-N-[diethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11099097
tert-butyl N-(N-butyl-C-ethylcarbonimidoyl)carbamate
CID 123154029
tert-butyl N-(N'-butan-2-ylcarbamimidoyl)carbamate
CID 166915171

Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid?
The IUPAC name of (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid (CID 91540710) is (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid.
What is the SMILES notation for (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid?
The canonical SMILES for (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid is C/C=C(C(=O)O)\C(=N\CC)NC(=O)OC(C)(C)C.
What is the InChIKey of (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid?
The InChIKey is CUJSWALLHNZBHR-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-6-8(10(15)16)9(13-7-2)14-11(17)18-12(3,4)5/h6H,7H2,1-5H3,(H,15,16)(H,13,14,17)/b8-6+.
What are the key properties of (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid?
(E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]but-2-enoic acid is sourced from PubChem (CID 91540710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).