4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid

C19H21NO3 — CID 3109039

IUPAC4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(CC(CC(=O)O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-14-7-9-15(10-8-14)11-17(12-18(21)22)19(23)20-13-16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyNFAMWUCZFZSGMK-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.94
Rot. Bonds7

About 4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid

4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (PubChem CID 3109039) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
PubChem CID3109039
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(CC(CC(=O)O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-14-7-9-15(10-8-14)11-17(12-18(21)22)19(23)20-13-16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyNFAMWUCZFZSGMK-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (CID 3109039) is 4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is Cc1ccc(CC(CC(=O)O)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of 4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is NFAMWUCZFZSGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-7-9-15(10-8-14)11-17(12-18(21)22)19(23)20-13-16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 3109039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).