methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate

C15H27N3O6 — CID 87173908

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O6/c1-14(2,3)23-12(20)17-11(16)18(9-8-10(19)22-7)13(21)24-15(4,5)6/h8-9H2,1-7H3,(H2,16,17,20)
InChIKeyPREQZAUUPBUHIN-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.04
Rot. Bonds3

About methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate (PubChem CID 87173908) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate
PubChem CID87173908
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O6/c1-14(2,3)23-12(20)17-11(16)18(9-8-10(19)22-7)13(21)24-15(4,5)6/h8-9H2,1-7H3,(H2,16,17,20)
InChIKeyPREQZAUUPBUHIN-UHFFFAOYSA-N
XLogP2.04
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.04
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 methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate (CID 87173908) is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate is COC(=O)CCN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate?
The InChIKey is PREQZAUUPBUHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-14(2,3)23-12(20)17-11(16)18(9-8-10(19)22-7)13(21)24-15(4,5)6/h8-9H2,1-7H3,(H2,16,17,20).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate has a molecular weight of 345.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 87173908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).