methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate

C17H32N2O4 — CID 89076240

IUPACmethyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate
SMILESCCCC(NC/C=C\CNC(CC(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H32N2O4/c1-6-9-14(16(20)22-4)18-10-7-8-11-19-15(12-13(2)3)17(21)23-5/h7-8,13-15,18-19H,6,9-12H2,1-5H3/b8-7-
InChIKeyIHUZSUFTDVHQBJ-FPLPWBNLSA-N
MW328.45 g/mol
LogP1.65
Rot. Bonds12

About methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate

methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate (PubChem CID 89076240) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate
PubChem CID89076240
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Namemethyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate
SMILESCCCC(NC/C=C\CNC(CC(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H32N2O4/c1-6-9-14(16(20)22-4)18-10-7-8-11-19-15(12-13(2)3)17(21)23-5/h7-8,13-15,18-19H,6,9-12H2,1-5H3/b8-7-
InChIKeyIHUZSUFTDVHQBJ-FPLPWBNLSA-N
XLogP1.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate (CID 89076240) is methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate is CCCC(NC/C=C\CNC(CC(C)C)C(=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate?
The InChIKey is IHUZSUFTDVHQBJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-6-9-14(16(20)22-4)18-10-7-8-11-19-15(12-13(2)3)17(21)23-5/h7-8,13-15,18-19H,6,9-12H2,1-5H3/b8-7-.
What are the key properties of methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate?
methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate has a molecular weight of 328.45 g/mol, XLogP of 1.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-4-[(1-methoxy-1-oxopentan-2-yl)amino]but-2-enyl]amino]-4-methylpentanoate is sourced from PubChem (CID 89076240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).