methyl 3-amino-3-imino-2-methylpropanoate

C5H10N2O2 — CID 172861141

IUPACmethyl 3-amino-3-imino-2-methylpropanoate
SMILES[H]/N=C(\N)C(C)C(=O)OC
InChIInChI=1S/C5H10N2O2/c1-3(4(6)7)5(8)9-2/h3H,1-2H3,(H3,6,7)
InChIKeyZJGFXUAISSRPED-UHFFFAOYSA-N
MW130.15 g/mol
LogP-0.27
Rot. Bonds2

About methyl 3-amino-3-imino-2-methylpropanoate

methyl 3-amino-3-imino-2-methylpropanoate (PubChem CID 172861141) has the molecular formula C5H10N2O2 and a molecular weight of 130.15 g/mol. Its IUPAC name is methyl 3-amino-3-imino-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-imino-2-methylpropanoate
PubChem CID172861141
Molecular FormulaC5H10N2O2
Molecular Weight130.15 g/mol
Exact Mass130.07
IUPAC Namemethyl 3-amino-3-imino-2-methylpropanoate
SMILES[H]/N=C(\N)C(C)C(=O)OC
InChIInChI=1S/C5H10N2O2/c1-3(4(6)7)5(8)9-2/h3H,1-2H3,(H3,6,7)
InChIKeyZJGFXUAISSRPED-UHFFFAOYSA-N
XLogP-0.27
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 5-0.27
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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Related Compounds

Carbamimidoyl-acetic acid ethyl ester
CID 4599837
Ethyl 2-carbamimidoylacetate hydrochloride
CID 15555354
Methyl carbamimidoyl acetate
CID 12716915
3-Amino-3-imino-2-methylpropanoic acid
CID 57324342
(1-Amino-3-methoxy-3-oxopropylidene)azanium chloride
CID 135078595
Dimethyl amidinomethanedicarboxylate
CID 129810338
(2-Fluoro-2-methylpropyl) 3-amino-3-iminopropanoate
CID 142577927
Amidinoacetic acid n-propyl ester
CID 12391078
Propyl amidinoacetate hydrochloride
CID 12391079
Amidinoacetic acid isopropyl ester
CID 12391080
2-Methoxyethyl 3-amino-3-iminopropanoate
CID 12716916
Methyl 2-Amidinoacetate Hydrochloride
CID 19988776

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-imino-2-methylpropanoate?
The IUPAC name of methyl 3-amino-3-imino-2-methylpropanoate (CID 172861141) is methyl 3-amino-3-imino-2-methylpropanoate.
What is the SMILES notation for methyl 3-amino-3-imino-2-methylpropanoate?
The canonical SMILES for methyl 3-amino-3-imino-2-methylpropanoate is [H]/N=C(\N)C(C)C(=O)OC.
What is the InChIKey of methyl 3-amino-3-imino-2-methylpropanoate?
The InChIKey is ZJGFXUAISSRPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2/c1-3(4(6)7)5(8)9-2/h3H,1-2H3,(H3,6,7).
What are the key properties of methyl 3-amino-3-imino-2-methylpropanoate?
methyl 3-amino-3-imino-2-methylpropanoate has a molecular weight of 130.15 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-imino-2-methylpropanoate is sourced from PubChem (CID 172861141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).