methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate

C13H23N3O5 — CID 174112978

IUPACmethyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate
SMILESCCC(=O)NC(=NC(=O)OC(C)(C)C)N(C)CC(=O)OC
InChIInChI=1S/C13H23N3O5/c1-7-9(17)14-11(16(5)8-10(18)20-6)15-12(19)21-13(2,3)4/h7-8H2,1-6H3,(H,14,15,17,19)
InChIKeyJLRIENAVTUHLQP-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.91
Rot. Bonds3

About methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate

methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate (PubChem CID 174112978) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate
PubChem CID174112978
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Namemethyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate
SMILESCCC(=O)NC(=NC(=O)OC(C)(C)C)N(C)CC(=O)OC
InChIInChI=1S/C13H23N3O5/c1-7-9(17)14-11(16(5)8-10(18)20-6)15-12(19)21-13(2,3)4/h7-8H2,1-6H3,(H,14,15,17,19)
InChIKeyJLRIENAVTUHLQP-UHFFFAOYSA-N
XLogP0.91
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate (CID 174112978) is methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate is CCC(=O)NC(=NC(=O)OC(C)(C)C)N(C)CC(=O)OC.
What is the InChIKey of methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate?
The InChIKey is JLRIENAVTUHLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-7-9(17)14-11(16(5)8-10(18)20-6)15-12(19)21-13(2,3)4/h7-8H2,1-6H3,(H,14,15,17,19).
What are the key properties of methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate?
methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate has a molecular weight of 301.34 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate is sourced from PubChem (CID 174112978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).