2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid

C20H23NO3 — CID 120540601

IUPAC2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)CC(C)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H23NO3/c1-14(17-6-4-3-5-7-17)13-19(22)21-18-10-8-16(9-11-18)12-15(2)20(23)24/h3-11,14-15H,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFSLJYKVCJQRHBW-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.08
Rot. Bonds7

About 2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid

2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid (PubChem CID 120540601) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
PubChem CID120540601
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)CC(C)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H23NO3/c1-14(17-6-4-3-5-7-17)13-19(22)21-18-10-8-16(9-11-18)12-15(2)20(23)24/h3-11,14-15H,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFSLJYKVCJQRHBW-UHFFFAOYSA-N
XLogP4.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-phenyl-N-(4-phenylphenyl)butanamide
CID 7925945
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
N-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]-3-phenylbutanamide
CID 11359314
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
CID 115164929
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
3-phenyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 110622812
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
N,N-dimethyl-4-[[(3S)-3-phenylbutanoyl]amino]benzamide
CID 8698353
N-[4-[[(3S)-3-phenylbutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 40790954
N-[4-[2-(hydroxyamino)-2-phenylethyl]phenyl]-3-methylbutanamide
CID 135320602
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid (CID 120540601) is 2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid is CC(Cc1ccc(NC(=O)CC(C)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid?
The InChIKey is FSLJYKVCJQRHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14(17-6-4-3-5-7-17)13-19(22)21-18-10-8-16(9-11-18)12-15(2)20(23)24/h3-11,14-15H,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid?
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid has a molecular weight of 325.41 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 120540601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).