2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid

C18H19NO3 — CID 44601512

IUPAC2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid
SMILESCc1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H19NO3/c1-13-7-10-15(11-8-13)17(20)19-16(18(21)22)12-9-14-5-3-2-4-6-14/h2-8,10-11,16H,9,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyXYKQBJTXPYODIE-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.81
Rot. Bonds6

About 2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid

2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid (PubChem CID 44601512) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid
PubChem CID44601512
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid
SMILESCc1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H19NO3/c1-13-7-10-15(11-8-13)17(20)19-16(18(21)22)12-9-14-5-3-2-4-6-14/h2-8,10-11,16H,9,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyXYKQBJTXPYODIE-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid (CID 44601512) is 2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid is Cc1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid?
The InChIKey is XYKQBJTXPYODIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-7-10-15(11-8-13)17(20)19-16(18(21)22)12-9-14-5-3-2-4-6-14/h2-8,10-11,16H,9,12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid?
2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 44601512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).