2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid

C22H31N3O3 — CID 119955113

IUPAC2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCc1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C22H31N3O3/c1-6-16(3)24(14-22(27)28)21(26)12-11-20-17(4)23-25(18(20)5)13-19-9-7-15(2)8-10-19/h7-10,16H,6,11-14H2,1-5H3,(H,27,28)
InChIKeyPBMKBUUGEFFIPC-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.50
Rot. Bonds9

About 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid

2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid (PubChem CID 119955113) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid
PubChem CID119955113
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCc1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C22H31N3O3/c1-6-16(3)24(14-22(27)28)21(26)12-11-20-17(4)23-25(18(20)5)13-19-9-7-15(2)8-10-19/h7-10,16H,6,11-14H2,1-5H3,(H,27,28)
InChIKeyPBMKBUUGEFFIPC-UHFFFAOYSA-N
XLogP3.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]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

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-piperidin-4-yl-N-propylpropanamide
CID 119825475
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119825474
2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid
CID 119954527
2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid
CID 119213968
2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid
CID 119196717
N-[3-(aminomethyl)pentan-3-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119571153
N-(3-aminopropyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119407891
N-(1-amino-2,4-dimethylpentan-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119599585
1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 119125103
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-N-propan-2-ylacetamide
CID 86809135
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 119436856
(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115855

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid (CID 119955113) is 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCc1c(C)nn(Cc2ccc(C)cc2)c1C.
What is the InChIKey of 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid?
The InChIKey is PBMKBUUGEFFIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-6-16(3)24(14-22(27)28)21(26)12-11-20-17(4)23-25(18(20)5)13-19-9-7-15(2)8-10-19/h7-10,16H,6,11-14H2,1-5H3,(H,27,28).
What are the key properties of 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid?
2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid has a molecular weight of 385.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 119955113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).