3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid

C21H25NO3 — CID 120701031

IUPAC3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid
SMILESCC(C)(Cc1ccccc1)C(=O)NCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-20(2,14-16-10-6-4-7-11-16)18(23)22-15-21(3,19(24)25)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyJCRXZQSGLHOLPC-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.41
Rot. Bonds7

About 3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid

3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid (PubChem CID 120701031) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid
PubChem CID120701031
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid
SMILESCC(C)(Cc1ccccc1)C(=O)NCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-20(2,14-16-10-6-4-7-11-16)18(23)22-15-21(3,19(24)25)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyJCRXZQSGLHOLPC-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
3-[(2-cyclopentyl-2-methylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120700845
2-methyl-2-phenyl-3-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 120701287
3-[(2-ethylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701661
2-methyl-2,3-diphenyl-N-propan-2-ylpropanamide
CID 110299373
3-[[2-(3,4-dimethoxyphenyl)-2-methylpropanoyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701535
3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120701007
3-(cyclobutanecarbonylamino)-2-methyl-2-phenylpropanoic acid
CID 120700700
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
2,2-dimethyl-3-phenyl-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119535148
N-[2-(aminomethyl)-2-ethylbutyl]-2-methyl-2-phenylpropanamide
CID 106250793

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid (CID 120701031) is 3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid is CC(C)(Cc1ccccc1)C(=O)NCC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is JCRXZQSGLHOLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-20(2,14-16-10-6-4-7-11-16)18(23)22-15-21(3,19(24)25)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid?
3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120701031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).