ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol

C14H27N3O5 — CID 170570546

IUPACethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol
SMILESCCCN(CC)C(=O)/C=C/C(=O)N(N)CC(=O)OCC.CO
InChIInChI=1S/C13H23N3O4.CH4O/c1-4-9-15(5-2)11(17)7-8-12(18)16(14)10-13(19)20-6-3;1-2/h7-8H,4-6,9-10,14H2,1-3H3;2H,1H3/b8-7+;
InChIKeyYVQXIMVHYABTAR-USRGLUTNSA-N
MW317.39 g/mol
LogP-0.32
Rot. Bonds8

About ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol

ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol (PubChem CID 170570546) has the molecular formula C14H27N3O5 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol.

Molecular Properties

Compound Nameethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol
PubChem CID170570546
Molecular FormulaC14H27N3O5
Molecular Weight317.39 g/mol
Exact Mass317.20
IUPAC Nameethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol
SMILESCCCN(CC)C(=O)/C=C/C(=O)N(N)CC(=O)OCC.CO
InChIInChI=1S/C13H23N3O4.CH4O/c1-4-9-15(5-2)11(17)7-8-12(18)16(14)10-13(19)20-6-3;1-2/h7-8H,4-6,9-10,14H2,1-3H3;2H,1H3/b8-7+;
InChIKeyYVQXIMVHYABTAR-USRGLUTNSA-N
XLogP-0.32
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 28888360
ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate
CID 170386447
2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol
CID 170570517
2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol
CID 170570548
ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate
CID 61013010
ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetate
CID 61021995
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 61537336
propyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 112724764
ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate
CID 170570547
ethyl 2-[amino-[(E)-but-2-enoyl]amino]acetate
CID 170570560
2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid
CID 170570754

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol?
The IUPAC name of ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol (CID 170570546) is ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol.
What is the SMILES notation for ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol?
The canonical SMILES for ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol is CCCN(CC)C(=O)/C=C/C(=O)N(N)CC(=O)OCC.CO.
What is the InChIKey of ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol?
The InChIKey is YVQXIMVHYABTAR-USRGLUTNSA-N. The full InChI is InChI=1S/C13H23N3O4.CH4O/c1-4-9-15(5-2)11(17)7-8-12(18)16(14)10-13(19)20-6-3;1-2/h7-8H,4-6,9-10,14H2,1-3H3;2H,1H3/b8-7+;.
What are the key properties of ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol?
ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol has a molecular weight of 317.39 g/mol, XLogP of -0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol is sourced from PubChem (CID 170570546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).