2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid

C23H28N4O7S — CID 70026653

IUPAC2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(N)(C(=O)O)S(=O)(=O)CCC)cc3)OC2=O)cc1
InChIInChI=1S/C23H28N4O7S/c1-2-11-35(31,32)23(26,21(28)29)12-15-3-9-18(10-4-15)33-14-19-13-27(22(30)34-19)17-7-5-16(6-8-17)20(24)25/h3-10,19H,2,11-14,26H2,1H3,(H3,24,25)(H,28,29)
InChIKeyBQBUBZHCTZVCKQ-UHFFFAOYSA-N
MW504.57 g/mol
LogP1.48
Rot. Bonds11

About 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid

2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid (PubChem CID 70026653) has the molecular formula C23H28N4O7S and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid
PubChem CID70026653
Molecular FormulaC23H28N4O7S
Molecular Weight504.57 g/mol
Exact Mass504.17
IUPAC Name2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(N)(C(=O)O)S(=O)(=O)CCC)cc3)OC2=O)cc1
InChIInChI=1S/C23H28N4O7S/c1-2-11-35(31,32)23(26,21(28)29)12-15-3-9-18(10-4-15)33-14-19-13-27(22(30)34-19)17-7-5-16(6-8-17)20(24)25/h3-10,19H,2,11-14,26H2,1H3,(H3,24,25)(H,28,29)
InChIKeyBQBUBZHCTZVCKQ-UHFFFAOYSA-N
XLogP1.48
TPSA186.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid?
The IUPAC name of 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid (CID 70026653) is 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid?
The canonical SMILES for 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid is [H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(N)(C(=O)O)S(=O)(=O)CCC)cc3)OC2=O)cc1.
What is the InChIKey of 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid?
The InChIKey is BQBUBZHCTZVCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7S/c1-2-11-35(31,32)23(26,21(28)29)12-15-3-9-18(10-4-15)33-14-19-13-27(22(30)34-19)17-7-5-16(6-8-17)20(24)25/h3-10,19H,2,11-14,26H2,1H3,(H3,24,25)(H,28,29).
What are the key properties of 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid?
2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid has a molecular weight of 504.57 g/mol, XLogP of 1.48, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid is sourced from PubChem (CID 70026653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).