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

C21H24N4O5 — CID 18176781

IUPACmethyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(N)C(=O)OC)cc3)OC2=O)cc1
InChIInChI=1S/C21H24N4O5/c1-28-20(26)18(22)10-13-2-8-16(9-3-13)29-12-17-11-25(21(27)30-17)15-6-4-14(5-7-15)19(23)24/h2-9,17-18H,10-12,22H2,1H3,(H3,23,24)
InChIKeyDNWAIQSNHAAIRA-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.42
Rot. Bonds8

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

methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate (PubChem CID 18176781) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
PubChem CID18176781
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Namemethyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(N)C(=O)OC)cc3)OC2=O)cc1
InChIInChI=1S/C21H24N4O5/c1-28-20(26)18(22)10-13-2-8-16(9-3-13)29-12-17-11-25(21(27)30-17)15-6-4-14(5-7-15)19(23)24/h2-9,17-18H,10-12,22H2,1H3,(H3,23,24)
InChIKeyDNWAIQSNHAAIRA-UHFFFAOYSA-N
XLogP1.42
TPSA140.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
4-[2-oxo-5-[(4-propoxyphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10287062
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327
methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
CID 22098614
2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid
CID 70026653
ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
CID 19356314
2-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
CID 10194014
methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate
CID 18423296
3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[(3-fluorophenyl)methyl]benzamide
CID 10195337
4-[[3-(4-acetamidophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
CID 18997196
3-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-(4-methoxyphenyl)benzamide
CID 91531422

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate (CID 18176781) is methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate is [H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(N)C(=O)OC)cc3)OC2=O)cc1.
What is the InChIKey of methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate?
The InChIKey is DNWAIQSNHAAIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-28-20(26)18(22)10-13-2-8-16(9-3-13)29-12-17-11-25(21(27)30-17)15-6-4-14(5-7-15)19(23)24/h2-9,17-18H,10-12,22H2,1H3,(H3,23,24).
What are the key properties of methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate?
methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate has a molecular weight of 412.45 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 18176781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).