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

C19H25N5O4 — CID 11234588

IUPAC3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC3(CCN(C(=O)NCCC(=O)O)CC3)CC2=O)cc1
InChIInChI=1S/C19H25N5O4/c20-17(21)13-1-3-14(4-2-13)24-12-19(11-15(24)25)6-9-23(10-7-19)18(28)22-8-5-16(26)27/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,26,27)
InChIKeyFTSOGSFFYMFUDT-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.97
Rot. Bonds5

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

3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (PubChem CID 11234588) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
PubChem CID11234588
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC3(CCN(C(=O)NCCC(=O)O)CC3)CC2=O)cc1
InChIInChI=1S/C19H25N5O4/c20-17(21)13-1-3-14(4-2-13)24-12-19(11-15(24)25)6-9-23(10-7-19)18(28)22-8-5-16(26)27/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,26,27)
InChIKeyFTSOGSFFYMFUDT-UHFFFAOYSA-N
XLogP0.97
TPSA139.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.97
H-Bond Donors ≤ 54
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 3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (CID 11234588) is 3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(N2CC3(CCN(C(=O)NCCC(=O)O)CC3)CC2=O)cc1.
What is the InChIKey of 3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The InChIKey is FTSOGSFFYMFUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c20-17(21)13-1-3-14(4-2-13)24-12-19(11-15(24)25)6-9-23(10-7-19)18(28)22-8-5-16(26)27/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,26,27).
What are the key properties of 3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid has a molecular weight of 387.44 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-carbamimidoylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11234588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).