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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Related Compounds

4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid
CID 67764547
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770
ethyl 2-[(4S)-2-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-3-yl]pentanoate
CID 139677052
(4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 5387494
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
(4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90273112
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[2-(dimethylamino)-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 57186593
[carbamoyl-[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]amino] (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10815274
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
3-[7-[(4-carbamimidoylphenyl)methoxy]-1-methyl-2,5-dioxo-3,4-dihydro-1-benzazepin-4-yl]propanoic acid
CID 11361852

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).