2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid

C20H21N3O5 — CID 91452655

IUPAC2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc(CC3COC(=O)N3CC(=O)O)cc2)cc1
InChIInChI=1S/C20H21N3O5/c21-19(22)15-5-1-14(2-6-15)11-27-17-7-3-13(4-8-17)9-16-12-28-20(26)23(16)10-18(24)25/h1-8,16H,9-12H2,(H3,21,22)(H,24,25)
InChIKeyONWVEUIRPFDORA-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.00
Rot. Bonds8

About 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid

2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid (PubChem CID 91452655) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid
PubChem CID91452655
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc(CC3COC(=O)N3CC(=O)O)cc2)cc1
InChIInChI=1S/C20H21N3O5/c21-19(22)15-5-1-14(2-6-15)11-27-17-7-3-13(4-8-17)9-16-12-28-20(26)23(16)10-18(24)25/h1-8,16H,9-12H2,(H3,21,22)(H,24,25)
InChIKeyONWVEUIRPFDORA-UHFFFAOYSA-N
XLogP2.00
TPSA125.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid (CID 91452655) is 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc(COc2ccc(CC3COC(=O)N3CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid?
The InChIKey is ONWVEUIRPFDORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c21-19(22)15-5-1-14(2-6-15)11-27-17-7-3-13(4-8-17)9-16-12-28-20(26)23(16)10-18(24)25/h1-8,16H,9-12H2,(H3,21,22)(H,24,25).
What are the key properties of 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid?
2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid is sourced from PubChem (CID 91452655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).