2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid

C26H27N3O4 — CID 59150838

IUPAC2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)NC(C)(C)C(=O)O)cc3)cc2)c1C
InChIInChI=1S/C26H27N3O4/c1-16-6-5-7-22(17(16)2)28-25(33)27-21-14-12-19(13-15-21)18-8-10-20(11-9-18)23(30)29-26(3,4)24(31)32/h5-15H,1-4H3,(H,29,30)(H,31,32)(H2,27,28,33)
InChIKeyJRMZWVGTROKZIE-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.21
Rot. Bonds6

About 2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid

2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid (PubChem CID 59150838) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid
PubChem CID59150838
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)NC(C)(C)C(=O)O)cc3)cc2)c1C
InChIInChI=1S/C26H27N3O4/c1-16-6-5-7-22(17(16)2)28-25(33)27-21-14-12-19(13-15-21)18-8-10-20(11-9-18)23(30)29-26(3,4)24(31)32/h5-15H,1-4H3,(H,29,30)(H,31,32)(H2,27,28,33)
InChIKeyJRMZWVGTROKZIE-UHFFFAOYSA-N
XLogP5.21
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid
CID 59150959
N-(2,3-dimethylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 977709
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
1-(2,3-dimethylphenyl)-3-(3,5-dimethylphenyl)urea
CID 17279836
N-(2,3-dimethylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309087
3-[4-[(2,3-dimethylphenyl)carbamoyl]phenoxy]-2,2-dimethylpropanoic acid
CID 20985309
4-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54846384
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
N-(2,3-dimethylphenyl)-2-(phenylcarbamoylamino)propanamide
CID 51148374
4-[(2-cyanoacetyl)amino]-N-(2,3-dimethylphenyl)benzamide
CID 168520811
N-(2,3-dimethylphenyl)-4-fluorobenzamide
CID 795282
N-[2-[[4-[(2,3-dimethylphenyl)carbamoylamino]benzoyl]amino]ethyl]oxolane-2-carboxamide
CID 121062728

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid (CID 59150838) is 2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid is Cc1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)NC(C)(C)C(=O)O)cc3)cc2)c1C.
What is the InChIKey of 2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid?
The InChIKey is JRMZWVGTROKZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-16-6-5-7-22(17(16)2)28-25(33)27-21-14-12-19(13-15-21)18-8-10-20(11-9-18)23(30)29-26(3,4)24(31)32/h5-15H,1-4H3,(H,29,30)(H,31,32)(H2,27,28,33).
What are the key properties of 2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid?
2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid has a molecular weight of 445.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]benzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 59150838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).