2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid

C21H22N4O3 — CID 167774852

IUPAC2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid
SMILESCc1cccc(C(NC(=O)Cc2nnn(-c3ccccc3)c2C)C(=O)O)c1C
InChIInChI=1S/C21H22N4O3/c1-13-8-7-11-17(14(13)2)20(21(27)28)22-19(26)12-18-15(3)25(24-23-18)16-9-5-4-6-10-16/h4-11,20H,12H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyMSASLMWOBGLFDD-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.68
Rot. Bonds6

About 2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid

2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid (PubChem CID 167774852) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid
PubChem CID167774852
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid
SMILESCc1cccc(C(NC(=O)Cc2nnn(-c3ccccc3)c2C)C(=O)O)c1C
InChIInChI=1S/C21H22N4O3/c1-13-8-7-11-17(14(13)2)20(21(27)28)22-19(26)12-18-15(3)25(24-23-18)16-9-5-4-6-10-16/h4-11,20H,12H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyMSASLMWOBGLFDD-UHFFFAOYSA-N
XLogP2.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid
CID 166377666
N-[2-(methylamino)propyl]-2-(5-methyl-1-phenyltriazol-4-yl)acetamide;hydrochloride
CID 120831900
2-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid
CID 119187686
N-(3-aminobutyl)-2-(5-methyl-1-phenyltriazol-4-yl)acetamide
CID 119497704
2-(5-methyl-1-phenyltriazol-4-yl)-N-pyridin-4-ylacetamide
CID 146124225
2-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]pentanoic acid
CID 119192183
2-acetamido-2-(2,3-dimethylphenyl)acetic acid
CID 63701891
N-[3-(methylamino)propyl]-2-(5-methyl-1-phenyltriazol-4-yl)acetamide;hydrochloride
CID 119432306
N-(3-aminopropyl)-2-(5-methyl-1-phenyltriazol-4-yl)acetamide;hydrochloride
CID 119407316
cis-(1S,3R)-3-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676507
cis-(1R,3S)-3-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678634
2-(5-methyl-1-phenyltriazol-4-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119462671

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid (CID 167774852) is 2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid is Cc1cccc(C(NC(=O)Cc2nnn(-c3ccccc3)c2C)C(=O)O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid?
The InChIKey is MSASLMWOBGLFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-8-7-11-17(14(13)2)20(21(27)28)22-19(26)12-18-15(3)25(24-23-18)16-9-5-4-6-10-16/h4-11,20H,12H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid?
2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 167774852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).