methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate

C16H26N2O5 — CID 10782378

IUPACmethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate
SMILESC=CCN(CC(=O)N(/C=C/C)CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5/c1-7-9-17(12-14(20)22-6)13(19)11-18(10-8-2)15(21)23-16(3,4)5/h7-9H,2,10-12H2,1,3-6H3/b9-7+
InChIKeyPNHHWVCLJLNGLJ-VQHVLOKHSA-N
MW326.39 g/mol
LogP1.94
Rot. Bonds7

About methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate

methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate (PubChem CID 10782378) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate
PubChem CID10782378
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Namemethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate
SMILESC=CCN(CC(=O)N(/C=C/C)CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5/c1-7-9-17(12-14(20)22-6)13(19)11-18(10-8-2)15(21)23-16(3,4)5/h7-9H,2,10-12H2,1,3-6H3/b9-7+
InChIKeyPNHHWVCLJLNGLJ-VQHVLOKHSA-N
XLogP1.94
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate (CID 10782378) is methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate is C=CCN(CC(=O)N(/C=C/C)CC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate?
The InChIKey is PNHHWVCLJLNGLJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-7-9-17(12-14(20)22-6)13(19)11-18(10-8-2)15(21)23-16(3,4)5/h7-9H,2,10-12H2,1,3-6H3/b9-7+.
What are the key properties of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate?
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate has a molecular weight of 326.39 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-[(E)-prop-1-enyl]amino]acetate is sourced from PubChem (CID 10782378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).