2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

C19H24N4O5 — CID 23435731

IUPAC2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)N2CCC3(CC2)CCN(CC(=O)O)C(=O)O3)cc1
InChIInChI=1S/C19H24N4O5/c20-17(21)14-3-1-13(2-4-14)11-15(24)22-8-5-19(6-9-22)7-10-23(12-16(25)26)18(27)28-19/h1-4H,5-12H2,(H3,20,21)(H,25,26)
InChIKeyBGWIVFFVZJTZCP-UHFFFAOYSA-N
MW388.42 g/mol
LogP0.80
Rot. Bonds5

About 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid (PubChem CID 23435731) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
PubChem CID23435731
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)N2CCC3(CC2)CCN(CC(=O)O)C(=O)O3)cc1
InChIInChI=1S/C19H24N4O5/c20-17(21)14-3-1-13(2-4-14)11-15(24)22-8-5-19(6-9-22)7-10-23(12-16(25)26)18(27)28-19/h1-4H,5-12H2,(H3,20,21)(H,25,26)
InChIKeyBGWIVFFVZJTZCP-UHFFFAOYSA-N
XLogP0.80
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The IUPAC name of 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid (CID 23435731) is 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid.
What is the SMILES notation for 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The canonical SMILES for 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid is [H]/N=C(\N)c1ccc(CC(=O)N2CCC3(CC2)CCN(CC(=O)O)C(=O)O3)cc1.
What is the InChIKey of 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The InChIKey is BGWIVFFVZJTZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c20-17(21)14-3-1-13(2-4-14)11-15(24)22-8-5-19(6-9-22)7-10-23(12-16(25)26)18(27)28-19/h1-4H,5-12H2,(H3,20,21)(H,25,26).
What are the key properties of 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid has a molecular weight of 388.42 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid is sourced from PubChem (CID 23435731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).