methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate

C7H16N4O2 — CID 59888387

IUPACmethyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate
SMILESC/N=C(\NC)NCC(N)C(=O)OC
InChIInChI=1S/C7H16N4O2/c1-9-7(10-2)11-4-5(8)6(12)13-3/h5H,4,8H2,1-3H3,(H2,9,10,11)
InChIKeyYBKOOIJQHXTTHS-UHFFFAOYSA-N
MW188.23 g/mol
LogP-1.72
Rot. Bonds3

About methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate

methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate (PubChem CID 59888387) has the molecular formula C7H16N4O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate
PubChem CID59888387
Molecular FormulaC7H16N4O2
Molecular Weight188.23 g/mol
Exact Mass188.13
IUPAC Namemethyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate
SMILESC/N=C(\NC)NCC(N)C(=O)OC
InChIInChI=1S/C7H16N4O2/c1-9-7(10-2)11-4-5(8)6(12)13-3/h5H,4,8H2,1-3H3,(H2,9,10,11)
InChIKeyYBKOOIJQHXTTHS-UHFFFAOYSA-N
XLogP-1.72
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate?
The IUPAC name of methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate (CID 59888387) is methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate.
What is the SMILES notation for methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate?
The canonical SMILES for methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate is C/N=C(\NC)NCC(N)C(=O)OC.
What is the InChIKey of methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate?
The InChIKey is YBKOOIJQHXTTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O2/c1-9-7(10-2)11-4-5(8)6(12)13-3/h5H,4,8H2,1-3H3,(H2,9,10,11).
What are the key properties of methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate?
methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate has a molecular weight of 188.23 g/mol, XLogP of -1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(N,N'-dimethylcarbamimidoyl)amino]propanoate is sourced from PubChem (CID 59888387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).