methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate

C18H20N8O3 — CID 19921303

IUPACmethyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3nc(C(=O)NCCC(=O)OC)nc(N)c3n2C)cc1
InChIInChI=1S/C18H20N8O3/c1-26-12-14(21)23-16(18(28)22-8-7-11(27)29-2)24-15(12)25-17(26)10-5-3-9(4-6-10)13(19)20/h3-6H,7-8H2,1-2H3,(H3,19,20)(H,22,28)(H2,21,23,24)
InChIKeyOKUUHIBPIGIXGB-UHFFFAOYSA-N
MW396.41 g/mol
LogP0.19
Rot. Bonds6

About methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate

methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate (PubChem CID 19921303) has the molecular formula C18H20N8O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
PubChem CID19921303
Molecular FormulaC18H20N8O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Namemethyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3nc(C(=O)NCCC(=O)OC)nc(N)c3n2C)cc1
InChIInChI=1S/C18H20N8O3/c1-26-12-14(21)23-16(18(28)22-8-7-11(27)29-2)24-15(12)25-17(26)10-5-3-9(4-6-10)13(19)20/h3-6H,7-8H2,1-2H3,(H3,19,20)(H,22,28)(H2,21,23,24)
InChIKeyOKUUHIBPIGIXGB-UHFFFAOYSA-N
XLogP0.19
TPSA174.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid
CID 19921435
methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921420
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid
CID 135548446
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921352
3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921294
methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate
CID 19921153
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
CID 19921539
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921230

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate (CID 19921303) is methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate is [H]/N=C(\N)c1ccc(-c2nc3nc(C(=O)NCCC(=O)OC)nc(N)c3n2C)cc1.
What is the InChIKey of methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate?
The InChIKey is OKUUHIBPIGIXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3/c1-26-12-14(21)23-16(18(28)22-8-7-11(27)29-2)24-15(12)25-17(26)10-5-3-9(4-6-10)13(19)20/h3-6H,7-8H2,1-2H3,(H3,19,20)(H,22,28)(H2,21,23,24).
What are the key properties of methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate?
methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate has a molecular weight of 396.41 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 19921303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).