ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate

C15H24N4O6 — CID 134096144

IUPACethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C=C/NCC(C)N/C=C/C(=O)NC(=O)OCC
InChIInChI=1S/C15H24N4O6/c1-4-24-14(22)18-12(20)6-8-16-10-11(3)17-9-7-13(21)19-15(23)25-5-2/h6-9,11,16-17H,4-5,10H2,1-3H3,(H,18,20,22)(H,19,21,23)/b8-6+,9-7+
InChIKeyPSTMPWYTDZUDSF-CDJQDVQCSA-N
MW356.38 g/mol
LogP0.13
Rot. Bonds9

About ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate

ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate (PubChem CID 134096144) has the molecular formula C15H24N4O6 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate
PubChem CID134096144
Molecular FormulaC15H24N4O6
Molecular Weight356.38 g/mol
Exact Mass356.17
IUPAC Nameethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C=C/NCC(C)N/C=C/C(=O)NC(=O)OCC
InChIInChI=1S/C15H24N4O6/c1-4-24-14(22)18-12(20)6-8-16-10-11(3)17-9-7-13(21)19-15(23)25-5-2/h6-9,11,16-17H,4-5,10H2,1-3H3,(H,18,20,22)(H,19,21,23)/b8-6+,9-7+
InChIKeyPSTMPWYTDZUDSF-CDJQDVQCSA-N
XLogP0.13
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate with MolForge

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Related Compounds

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CID 5358578
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ethyl (E)-3-(1-acetyloxypropan-2-ylamino)prop-2-enoate
CID 18988886
ethyl N-(2-methylpropoxycarbothioyl)carbamate
CID 3034440
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
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ethyl N-prop-2-enoylcarbamate;isocyanic acid
CID 88746229
N-ethoxycarbonylcarbamothioate
CID 19787554
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CID 174562538
[(2S)-2-(ethoxycarbonylamino)propyl] acetate
CID 131844256
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-(1-amino-4-methylpentan-2-yl)carbamate
CID 43810663

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate (CID 134096144) is ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C=C/NCC(C)N/C=C/C(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate?
The InChIKey is PSTMPWYTDZUDSF-CDJQDVQCSA-N. The full InChI is InChI=1S/C15H24N4O6/c1-4-24-14(22)18-12(20)6-8-16-10-11(3)17-9-7-13(21)19-15(23)25-5-2/h6-9,11,16-17H,4-5,10H2,1-3H3,(H,18,20,22)(H,19,21,23)/b8-6+,9-7+.
What are the key properties of ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate?
ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate has a molecular weight of 356.38 g/mol, XLogP of 0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-3-[1-[[(E)-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]propan-2-ylamino]prop-2-enoyl]carbamate is sourced from PubChem (CID 134096144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).