methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate

C16H22N2O6 — CID 138683323

IUPACmethyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C16H22N2O6/c1-16(2,3)24-15(21)17-9-13(19)18-11-7-6-10(14(20)23-5)8-12(11)22-4/h6-8H,9H2,1-5H3,(H,17,21)(H,18,19)
InChIKeyQTHHMFWYZRDVAM-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.95
Rot. Bonds5

About methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate

methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate (PubChem CID 138683323) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
PubChem CID138683323
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Namemethyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C16H22N2O6/c1-16(2,3)24-15(21)17-9-13(19)18-11-7-6-10(14(20)23-5)8-12(11)22-4/h6-8H,9H2,1-5H3,(H,17,21)(H,18,19)
InChIKeyQTHHMFWYZRDVAM-UHFFFAOYSA-N
XLogP1.95
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
tert-butyl N-[2-(2-chloro-4-methoxyanilino)-2-oxoethyl]carbamate
CID 86860346
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
tert-butyl N-[2-oxo-2-[4-[(3,4,5-trimethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108916894
(2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium
CID 145476443
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229
tert-butyl N-[2-(2-fluoro-4-hydroxyanilino)-2-oxoethyl]carbamate
CID 165341337
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
tert-butyl N-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)anilino]ethyl]carbamate
CID 60596060
methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009549
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate (CID 138683323) is methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNC(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate?
The InChIKey is QTHHMFWYZRDVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-16(2,3)24-15(21)17-9-13(19)18-11-7-6-10(14(20)23-5)8-12(11)22-4/h6-8H,9H2,1-5H3,(H,17,21)(H,18,19).
What are the key properties of methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate?
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate has a molecular weight of 338.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 138683323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).