2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid

C18H20N2O4 — CID 14545071

IUPAC2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C18H20N2O4/c1-12-4-6-13(7-5-12)19-17(23)20-14-8-10-15(11-9-14)24-18(2,3)16(21)22/h4-11H,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyZCVGQNIPTZZNQX-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.88
Rot. Bonds5

About 2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid

2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid (PubChem CID 14545071) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid
PubChem CID14545071
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C18H20N2O4/c1-12-4-6-13(7-5-12)19-17(23)20-14-8-10-15(11-9-14)24-18(2,3)16(21)22/h4-11H,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyZCVGQNIPTZZNQX-UHFFFAOYSA-N
XLogP3.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

GW-2331
CID 657048
2-(4-(3,5-Dichlorophenylureido)phenoxy)-2-methylpropionic acid
CID 195347
(2-Oxo-2-{[4-(2-phenylethoxy)phenyl]amino}ethoxy)acetic acid
CID 5034646
2-(4-{2-[3-(2,4-Difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 9847836
Propanoic acid, 2-(4-(2-((((4-fluorophenyl)amino)carbonyl)heptylamino)ethyl)phenoxy)-2-methyl-
CID 11826628
(S)-3-(4-(4-((tert-butoxycarbonyl)amino)phenethoxy)phenyl)-2-ethoxypropanoic acid
CID 9910505
N-(4-Methoxyphenyl)-N'-(4-methylphenyl)urea
CID 854404
(4-{[(4-Methoxyphenyl)carbamoyl]amino}phenyl)acetic acid
CID 6465663
2-(4-{2-[1-Cycloheptyl-3-(2,4-difluoro-phenyl)-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 10743135
2-(4-{2-[1-(5-Cyclohexyl-pentyl)-3-(4-fluoro-phenyl)-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 44348875
2-[2-Fluoro-4-[[2-(3-methylphenoxy)acetyl]amino]phenoxy]acetic acid
CID 122189677
2-[2-Fluoro-4-[[2-(4-methylphenoxy)acetyl]amino]phenoxy]acetic acid
CID 122189678

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid (CID 14545071) is 2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid is Cc1ccc(NC(=O)Nc2ccc(OC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid?
The InChIKey is ZCVGQNIPTZZNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-4-6-13(7-5-12)19-17(23)20-14-8-10-15(11-9-14)24-18(2,3)16(21)22/h4-11H,1-3H3,(H,21,22)(H2,19,20,23).
What are the key properties of 2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid?
2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid has a molecular weight of 328.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid is sourced from PubChem (CID 14545071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).