6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid

C26H28N2O4 — CID 141102959

IUPAC6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)cn2)cc1)Cc1ccccc1
InChIInChI=1S/C26H28N2O4/c1-26(2,3)32-25(31)28(18-20-7-5-4-6-8-20)16-15-19-9-11-21(12-10-19)23-14-13-22(17-27-23)24(29)30/h4-14,17H,15-16,18H2,1-3H3,(H,29,30)
InChIKeyWYSGNWGSKCOWFS-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.43
Rot. Bonds7

About 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid

6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 141102959) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
PubChem CID141102959
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)cn2)cc1)Cc1ccccc1
InChIInChI=1S/C26H28N2O4/c1-26(2,3)32-25(31)28(18-20-7-5-4-6-8-20)16-15-19-9-11-21(12-10-19)23-14-13-22(17-27-23)24(29)30/h4-14,17H,15-16,18H2,1-3H3,(H,29,30)
InChIKeyWYSGNWGSKCOWFS-UHFFFAOYSA-N
XLogP5.43
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
CID 86592657
tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 91503226
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-[[4-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
CID 45280824
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90992233
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium
CID 102024480

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid (CID 141102959) is 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)cn2)cc1)Cc1ccccc1.
What is the InChIKey of 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is WYSGNWGSKCOWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-26(2,3)32-25(31)28(18-20-7-5-4-6-8-20)16-15-19-9-11-21(12-10-19)23-14-13-22(17-27-23)24(29)30/h4-14,17H,15-16,18H2,1-3H3,(H,29,30).
What are the key properties of 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid?
6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 141102959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).