methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

C17H24N2O6 — CID 11221897

IUPACmethyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
SMILESCOC(=O)CN(Cc1ccc(C(=O)OC)cc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-16(22)19(10-14(20)23-4)9-12-7-6-11(8-13(12)18)15(21)24-5/h6-8H,9-10,18H2,1-5H3
InChIKeyGBMJJEFYYLRNKO-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.97
Rot. Bonds5

About methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate (PubChem CID 11221897) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
PubChem CID11221897
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Namemethyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
SMILESCOC(=O)CN(Cc1ccc(C(=O)OC)cc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-16(22)19(10-14(20)23-4)9-12-7-6-11(8-13(12)18)15(21)24-5/h6-8H,9-10,18H2,1-5H3
InChIKeyGBMJJEFYYLRNKO-UHFFFAOYSA-N
XLogP1.97
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 139401086
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439
methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 19011439
methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate
CID 82165879
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
CID 130187796
methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 101478873
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate (CID 11221897) is methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate is COC(=O)CN(Cc1ccc(C(=O)OC)cc1N)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The InChIKey is GBMJJEFYYLRNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-17(2,3)25-16(22)19(10-14(20)23-4)9-12-7-6-11(8-13(12)18)15(21)24-5/h6-8H,9-10,18H2,1-5H3.
What are the key properties of methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate has a molecular weight of 352.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate is sourced from PubChem (CID 11221897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).