4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid

C21H25NO3 — CID 120686336

IUPAC4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid
SMILESCc1ccc(CC(C)C(=O)NC(CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-15-8-10-17(11-9-15)14-16(2)21(25)22-19(12-13-20(23)24)18-6-4-3-5-7-18/h3-11,16,19H,12-14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyGJFALFASXNZWAR-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.90
Rot. Bonds8

About 4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid

4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid (PubChem CID 120686336) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid
PubChem CID120686336
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid
SMILESCc1ccc(CC(C)C(=O)NC(CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-15-8-10-17(11-9-15)14-16(2)21(25)22-19(12-13-20(23)24)18-6-4-3-5-7-18/h3-11,16,19H,12-14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyGJFALFASXNZWAR-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
CID 120686341
4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 119201306
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
N-(1,3-diphenylpropyl)-2-methyl-3-(methylamino)propanamide
CID 119737624
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid
CID 61197747
4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid
CID 107144822
4-[2-(4-methoxyphenoxy)propanoylamino]-4-phenylbutanoic acid
CID 119201282
4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid
CID 61192607

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid (CID 120686336) is 4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid is Cc1ccc(CC(C)C(=O)NC(CCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is GJFALFASXNZWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-8-10-17(11-9-15)14-16(2)21(25)22-19(12-13-20(23)24)18-6-4-3-5-7-18/h3-11,16,19H,12-14H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid?
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 120686336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).