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

C19H23N5O5 — CID 11441000

IUPAC3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)CC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C19H23N5O5/c20-16(21)12-1-3-13(4-2-12)24-14(25)11-19(17(24)28)6-9-23(10-7-19)18(29)22-8-5-15(26)27/h1-4H,5-11H2,(H3,20,21)(H,22,29)(H,26,27)
InChIKeyMVACEEQDHFWPNX-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.50
Rot. Bonds5

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

3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (PubChem CID 11441000) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
PubChem CID11441000
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)CC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C19H23N5O5/c20-16(21)12-1-3-13(4-2-12)24-14(25)11-19(17(24)28)6-9-23(10-7-19)18(29)22-8-5-15(26)27/h1-4H,5-11H2,(H3,20,21)(H,22,29)(H,26,27)
InChIKeyMVACEEQDHFWPNX-UHFFFAOYSA-N
XLogP0.50
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (CID 11441000) is 3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(N2C(=O)CC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1.
What is the InChIKey of 3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The InChIKey is MVACEEQDHFWPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c20-16(21)12-1-3-13(4-2-12)24-14(25)11-19(17(24)28)6-9-23(10-7-19)18(29)22-8-5-15(26)27/h1-4H,5-11H2,(H3,20,21)(H,22,29)(H,26,27).
What are the key properties of 3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid has a molecular weight of 401.42 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11441000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).