2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid

C19H21NO3 — CID 119233647

IUPAC2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)c(C)c1
InChIInChI=1S/C19H21NO3/c1-13-8-9-17(14(2)10-13)18(21)20-12-16(19(22)23)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyZFQKJEBGXLMXRU-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.98
Rot. Bonds6

About 2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid

2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid (PubChem CID 119233647) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
PubChem CID119233647
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)c(C)c1
InChIInChI=1S/C19H21NO3/c1-13-8-9-17(14(2)10-13)18(21)20-12-16(19(22)23)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyZFQKJEBGXLMXRU-UHFFFAOYSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2,4-dimethyl-N-[(2S)-2-phenylpropyl]benzamide
CID 26778990
2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
CID 119233760
N-(2-bromo-2-phenylethyl)-2,4-dimethylbenzamide
CID 114308285
2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid
CID 120525121
2-benzyl-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 119233951
2-benzyl-3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119233563
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-benzyl-3-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 75495598
2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid
CID 119233678

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid (CID 119233647) is 2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid is Cc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)c(C)c1.
What is the InChIKey of 2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid?
The InChIKey is ZFQKJEBGXLMXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-8-9-17(14(2)10-13)18(21)20-12-16(19(22)23)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid?
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 119233647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).