2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid

C19H19N3O3 — CID 167803661

IUPAC2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid
SMILESCn1ncc2c(NC(=O)CC(C)(C(=O)O)c3ccccc3)cccc21
InChIInChI=1S/C19H19N3O3/c1-19(18(24)25,13-7-4-3-5-8-13)11-17(23)21-15-9-6-10-16-14(15)12-20-22(16)2/h3-10,12H,11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyPYLWMVCXPIYYRU-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.94
Rot. Bonds5

About 2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid

2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid (PubChem CID 167803661) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid
PubChem CID167803661
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid
SMILESCn1ncc2c(NC(=O)CC(C)(C(=O)O)c3ccccc3)cccc21
InChIInChI=1S/C19H19N3O3/c1-19(18(24)25,13-7-4-3-5-8-13)11-17(23)21-15-9-6-10-16-14(15)12-20-22(16)2/h3-10,12H,11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyPYLWMVCXPIYYRU-UHFFFAOYSA-N
XLogP2.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dimethyl-3-(1-methylindazol-4-yl)urea
CID 171763124
4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17424962
4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 56816667
1-[(2-fluorophenyl)methyl]-3-(1-methylindazol-4-yl)urea
CID 22337656
(2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 40873100
N-(1-methylindazol-4-yl)piperazine-1-carboxamide
CID 152683941
1-[(3,5-dichlorophenyl)methyl]-3-(1-methylindazol-4-yl)urea
CID 90695813
4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17421509
4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 115358232
[1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid
CID 174235963
3-hydroxy-3-phenyl-N-quinolin-5-ylbutanamide
CID 110024307

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid (CID 167803661) is 2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid is Cn1ncc2c(NC(=O)CC(C)(C(=O)O)c3ccccc3)cccc21.
What is the InChIKey of 2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid?
The InChIKey is PYLWMVCXPIYYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-19(18(24)25,13-7-4-3-5-8-13)11-17(23)21-15-9-6-10-16-14(15)12-20-22(16)2/h3-10,12H,11H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid?
2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 167803661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).