ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate

C22H40N4O8 — CID 10791175

IUPACethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate
SMILESCCOC(=O)C(O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O8/c1-8-32-17(29)15(27)16(28)23-13-11-9-10-12-14-24-18(25-19(30)33-21(2,3)4)26-20(31)34-22(5,6)7/h15,27H,8-14H2,1-7H3,(H,23,28)(H2,24,25,26,30,31)
InChIKeyWMFMFKNDVBTDIV-UHFFFAOYSA-N
MW488.58 g/mol
LogP1.99
Rot. Bonds10

About ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate

ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate (PubChem CID 10791175) has the molecular formula C22H40N4O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate
PubChem CID10791175
Molecular FormulaC22H40N4O8
Molecular Weight488.58 g/mol
Exact Mass488.28
IUPAC Nameethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate
SMILESCCOC(=O)C(O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O8/c1-8-32-17(29)15(27)16(28)23-13-11-9-10-12-14-24-18(25-19(30)33-21(2,3)4)26-20(31)34-22(5,6)7/h15,27H,8-14H2,1-7H3,(H,23,28)(H2,24,25,26,30,31)
InChIKeyWMFMFKNDVBTDIV-UHFFFAOYSA-N
XLogP1.99
TPSA164.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate?
The IUPAC name of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate (CID 10791175) is ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate?
The canonical SMILES for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate is CCOC(=O)C(O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate?
The InChIKey is WMFMFKNDVBTDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O8/c1-8-32-17(29)15(27)16(28)23-13-11-9-10-12-14-24-18(25-19(30)33-21(2,3)4)26-20(31)34-22(5,6)7/h15,27H,8-14H2,1-7H3,(H,23,28)(H2,24,25,26,30,31).
What are the key properties of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate?
ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate has a molecular weight of 488.58 g/mol, XLogP of 1.99, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoate is sourced from PubChem (CID 10791175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).