2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C21H26N2O6 — CID 150812858

IUPAC2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C)cc2)C(C(=O)O)=C(CNC(=O)OC(C)(C)C)N1
InChIInChI=1S/C21H26N2O6/c1-11-6-8-13(9-7-11)16-15(18(24)25)12(2)23-14(17(16)19(26)27)10-22-20(28)29-21(3,4)5/h6-9,16,23H,10H2,1-5H3,(H,22,28)(H,24,25)(H,26,27)
InChIKeyKIGIHUBENSQQQT-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.90
Rot. Bonds5

About 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 150812858) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID150812858
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(C)cc2)C(C(=O)O)=C(CNC(=O)OC(C)(C)C)N1
InChIInChI=1S/C21H26N2O6/c1-11-6-8-13(9-7-11)16-15(18(24)25)12(2)23-14(17(16)19(26)27)10-22-20(28)29-21(3,4)5/h6-9,16,23H,10H2,1-5H3,(H,22,28)(H,24,25)(H,26,27)
InChIKeyKIGIHUBENSQQQT-UHFFFAOYSA-N
XLogP2.90
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid with MolForge

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Related Compounds

5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 19856728
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914021
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid
CID 69449287
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate
CID 140529321
6-methyl-4-(4-methylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylic acid
CID 69448881

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 150812858) is 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc(C)cc2)C(C(=O)O)=C(CNC(=O)OC(C)(C)C)N1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is KIGIHUBENSQQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-11-6-8-13(9-7-11)16-15(18(24)25)12(2)23-14(17(16)19(26)27)10-22-20(28)29-21(3,4)5/h6-9,16,23H,10H2,1-5H3,(H,22,28)(H,24,25)(H,26,27).
What are the key properties of 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 150812858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).