[[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate

C13H26N4O4 — CID 134345000

IUPAC[[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate
SMILESCCCNCC(=O)ON/C(CNC(=O)OC(C)(C)C)=N\C
InChIInChI=1S/C13H26N4O4/c1-6-7-15-9-11(18)21-17-10(14-5)8-16-12(19)20-13(2,3)4/h15H,6-9H2,1-5H3,(H,14,17)(H,16,19)
InChIKeyBNQDOFMRIPXAMA-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.59
Rot. Bonds6

About [[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate

[[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate (PubChem CID 134345000) has the molecular formula C13H26N4O4 and a molecular weight of 302.38 g/mol. Its IUPAC name is [[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate.

Molecular Properties

Compound Name[[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate
PubChem CID134345000
Molecular FormulaC13H26N4O4
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name[[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate
SMILESCCCNCC(=O)ON/C(CNC(=O)OC(C)(C)C)=N\C
InChIInChI=1S/C13H26N4O4/c1-6-7-15-9-11(18)21-17-10(14-5)8-16-12(19)20-13(2,3)4/h15H,6-9H2,1-5H3,(H,14,17)(H,16,19)
InChIKeyBNQDOFMRIPXAMA-UHFFFAOYSA-N
XLogP0.59
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate?
The IUPAC name of [[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate (CID 134345000) is [[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate.
What is the SMILES notation for [[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate?
The canonical SMILES for [[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate is CCCNCC(=O)ON/C(CNC(=O)OC(C)(C)C)=N\C.
What is the InChIKey of [[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate?
The InChIKey is BNQDOFMRIPXAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4/c1-6-7-15-9-11(18)21-17-10(14-5)8-16-12(19)20-13(2,3)4/h15H,6-9H2,1-5H3,(H,14,17)(H,16,19).
What are the key properties of [[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate?
[[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate has a molecular weight of 302.38 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-methyl-C-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbonimidoyl]amino] 2-(propylamino)acetate is sourced from PubChem (CID 134345000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).