methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C26H33N3O7 — CID 18176733

IUPACmethyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCC2CN(c3cccc(CN)c3)C(=O)O2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33N3O7/c1-26(2,3)36-24(31)28-22(23(30)33-4)13-17-8-10-20(11-9-17)34-16-21-15-29(25(32)35-21)19-7-5-6-18(12-19)14-27/h5-12,21-22H,13-16,27H2,1-4H3,(H,28,31)
InChIKeyVRTPKGWHJQBEMT-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.16
Rot. Bonds9

About methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 18176733) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID18176733
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Namemethyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCC2CN(c3cccc(CN)c3)C(=O)O2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33N3O7/c1-26(2,3)36-24(31)28-22(23(30)33-4)13-17-8-10-20(11-9-17)34-16-21-15-29(25(32)35-21)19-7-5-6-18(12-19)14-27/h5-12,21-22H,13-16,27H2,1-4H3,(H,28,31)
InChIKeyVRTPKGWHJQBEMT-UHFFFAOYSA-N
XLogP3.16
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 18176733) is methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(OCC2CN(c3cccc(CN)c3)C(=O)O2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VRTPKGWHJQBEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-26(2,3)36-24(31)28-22(23(30)33-4)13-17-8-10-20(11-9-17)34-16-21-15-29(25(32)35-21)19-7-5-6-18(12-19)14-27/h5-12,21-22H,13-16,27H2,1-4H3,(H,28,31).
What are the key properties of methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 499.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[3-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 18176733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).