3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid

C19H24N6O5 — CID 11384491

IUPAC3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C19H24N6O5/c1-23-18(30)25(13-4-2-12(3-5-13)15(20)21)16(28)19(23)7-10-24(11-8-19)17(29)22-9-6-14(26)27/h2-5H,6-11H2,1H3,(H3,20,21)(H,22,29)(H,26,27)
InChIKeyLEYHECBQHBOXRO-UHFFFAOYSA-N
MW416.44 g/mol
LogP0.39
Rot. Bonds5

About 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid

3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (PubChem CID 11384491) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
PubChem CID11384491
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C19H24N6O5/c1-23-18(30)25(13-4-2-12(3-5-13)15(20)21)16(28)19(23)7-10-24(11-8-19)17(29)22-9-6-14(26)27/h2-5H,6-11H2,1H3,(H3,20,21)(H,22,29)(H,26,27)
InChIKeyLEYHECBQHBOXRO-UHFFFAOYSA-N
XLogP0.39
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (CID 11384491) is 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1.
What is the InChIKey of 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The InChIKey is LEYHECBQHBOXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-23-18(30)25(13-4-2-12(3-5-13)15(20)21)16(28)19(23)7-10-24(11-8-19)17(29)22-9-6-14(26)27/h2-5H,6-11H2,1H3,(H3,20,21)(H,22,29)(H,26,27).
What are the key properties of 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid has a molecular weight of 416.44 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11384491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).