4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid

C21H25NO3 — CID 6620588

IUPAC4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid
SMILESCc1cc(C)cc(CC(C(=O)O)C(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-14-9-15(2)11-18(10-14)12-19(21(24)25)16(3)20(23)22-13-17-7-5-4-6-8-17/h4-11,16,19H,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHRCPLNMFZIPFMP-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.50
Rot. Bonds7

About 4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid

4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid (PubChem CID 6620588) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid
PubChem CID6620588
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid
SMILESCc1cc(C)cc(CC(C(=O)O)C(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-14-9-15(2)11-18(10-14)12-19(21(24)25)16(3)20(23)22-13-17-7-5-4-6-8-17/h4-11,16,19H,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHRCPLNMFZIPFMP-UHFFFAOYSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid (CID 6620588) is 4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid is Cc1cc(C)cc(CC(C(=O)O)C(C)C(=O)NCc2ccccc2)c1.
What is the InChIKey of 4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid?
The InChIKey is HRCPLNMFZIPFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14-9-15(2)11-18(10-14)12-19(21(24)25)16(3)20(23)22-13-17-7-5-4-6-8-17/h4-11,16,19H,12-13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid?
4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[(3,5-dimethylphenyl)methyl]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 6620588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).