2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid

C22H25Cl2NO4 — CID 67165981

IUPAC2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCc1c(Cl)cccc1Cl)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C22H25Cl2NO4/c1-22(2,3)29-21(28)25(12-11-17-18(23)5-4-6-19(17)24)14-16-9-7-15(8-10-16)13-20(26)27/h4-10H,11-14H2,1-3H3,(H,26,27)
InChIKeyCYKUHAMDFRYBPR-UHFFFAOYSA-N
MW438.35 g/mol
LogP5.60
Rot. Bonds7

About 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid

2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid (PubChem CID 67165981) has the molecular formula C22H25Cl2NO4 and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid
PubChem CID67165981
Molecular FormulaC22H25Cl2NO4
Molecular Weight438.35 g/mol
Exact Mass437.12
IUPAC Name2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCc1c(Cl)cccc1Cl)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C22H25Cl2NO4/c1-22(2,3)29-21(28)25(12-11-17-18(23)5-4-6-19(17)24)14-16-9-7-15(8-10-16)13-20(26)27/h4-10H,11-14H2,1-3H3,(H,26,27)
InChIKeyCYKUHAMDFRYBPR-UHFFFAOYSA-N
XLogP5.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
CID 86592657
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 171066402
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid
CID 170835837
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 91503226

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid (CID 67165981) is 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid is CC(C)(C)OC(=O)N(CCc1c(Cl)cccc1Cl)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid?
The InChIKey is CYKUHAMDFRYBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO4/c1-22(2,3)29-21(28)25(12-11-17-18(23)5-4-6-19(17)24)14-16-9-7-15(8-10-16)13-20(26)27/h4-10H,11-14H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid?
2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid has a molecular weight of 438.35 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 67165981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).