3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid

C20H23NO3 — CID 119254764

IUPAC3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid
SMILESCc1ccc(CCC(=O)NCC(C(=O)O)c2ccccc2)c(C)c1
InChIInChI=1S/C20H23NO3/c1-14-8-9-16(15(2)12-14)10-11-19(22)21-13-18(20(23)24)17-6-4-3-5-7-17/h3-9,12,18H,10-11,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPCVKAISJYVADAM-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.22
Rot. Bonds7

About 3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid

3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid (PubChem CID 119254764) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid
PubChem CID119254764
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid
SMILESCc1ccc(CCC(=O)NCC(C(=O)O)c2ccccc2)c(C)c1
InChIInChI=1S/C20H23NO3/c1-14-8-9-16(15(2)12-14)10-11-19(22)21-13-18(20(23)24)17-6-4-3-5-7-17/h3-9,12,18H,10-11,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPCVKAISJYVADAM-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propanoic acid
CID 120528796
3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid
CID 119254809
N-[2-(dimethylamino)-3-phenylpropyl]-3-(2,4-dimethylphenyl)propanamide
CID 24639990
N-(3-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)propanamide
CID 119995938
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
3-(2,4-dimethylphenyl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]propanamide
CID 78866814
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide
CID 110889436
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
N-(2-bromo-2-phenylethyl)-3-(2-methylphenyl)propanamide
CID 114308227
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid
CID 119254469
3-(2,4-dimethylphenyl)propanehydrazide
CID 116843444

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid (CID 119254764) is 3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid is Cc1ccc(CCC(=O)NCC(C(=O)O)c2ccccc2)c(C)c1.
What is the InChIKey of 3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid?
The InChIKey is PCVKAISJYVADAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-8-9-16(15(2)12-14)10-11-19(22)21-13-18(20(23)24)17-6-4-3-5-7-17/h3-9,12,18H,10-11,13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid?
3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethylphenyl)propanoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).