2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate

C8H17N3O2 — CID 11644052

IUPAC2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCC(C)C
InChIInChI=1S/C8H17N3O2/c1-6(2)5-13-7(12)4-11(3)8(9)10/h6H,4-5H2,1-3H3,(H3,9,10)
InChIKeyPFTUSFATGZBUHK-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.01
Rot. Bonds4

About 2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate

2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 11644052) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID11644052
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCC(C)C
InChIInChI=1S/C8H17N3O2/c1-6(2)5-13-7(12)4-11(3)8(9)10/h6H,4-5H2,1-3H3,(H3,9,10)
InChIKeyPFTUSFATGZBUHK-UHFFFAOYSA-N
XLogP0.01
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of 2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate (CID 11644052) is 2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is PFTUSFATGZBUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-6(2)5-13-7(12)4-11(3)8(9)10/h6H,4-5H2,1-3H3,(H3,9,10).
What are the key properties of 2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate?
2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 187.24 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 11644052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).