ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate

C16H29N3O6 — CID 59404605

IUPACethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-9-23-11(20)10-19(8)12(17-13(21)24-15(2,3)4)18-14(22)25-16(5,6)7/h9-10H2,1-8H3,(H,17,18,21,22)
InChIKeyDCKCTIOTJFOIBR-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.30
Rot. Bonds3

About ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate

ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate (PubChem CID 59404605) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
PubChem CID59404605
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Nameethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-9-23-11(20)10-19(8)12(17-13(21)24-15(2,3)4)18-14(22)25-16(5,6)7/h9-10H2,1-8H3,(H,17,18,21,22)
InChIKeyDCKCTIOTJFOIBR-UHFFFAOYSA-N
XLogP2.30
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate (CID 59404605) is ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate is CCOC(=O)CN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
The InChIKey is DCKCTIOTJFOIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-9-23-11(20)10-19(8)12(17-13(21)24-15(2,3)4)18-14(22)25-16(5,6)7/h9-10H2,1-8H3,(H,17,18,21,22).
What are the key properties of ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate has a molecular weight of 359.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 59404605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).