3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid

C23H28N2O4 — CID 119222892

IUPAC3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
SMILESCC(C)(CCCc1ccccc1)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,15-6-9-17-7-4-3-5-8-17)22(29)25-19-12-10-18(11-13-19)21(28)24-16-14-20(26)27/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyGMLZBTZWFURTKB-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.88
Rot. Bonds10

About 3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid

3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid (PubChem CID 119222892) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
PubChem CID119222892
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
SMILESCC(C)(CCCc1ccccc1)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,15-6-9-17-7-4-3-5-8-17)22(29)25-19-12-10-18(11-13-19)21(28)24-16-14-20(26)27/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyGMLZBTZWFURTKB-UHFFFAOYSA-N
XLogP3.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid
CID 122002181
N-(2-acetamidoethyl)-4-(4-phenylbutanoylamino)benzamide
CID 121062141
2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid
CID 119133692
5-anilino-4,4-dimethyl-5-oxopentanoic acid
CID 826118
4-N-tert-butyl-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 48846619
N-(2-aminoethyl)-2,2-dimethyl-5-phenylpentanamide
CID 119382289
N-(2-phenylethyl)-4-(3-phenylpropanoylamino)benzamide
CID 1296529
4-(hydroxyamino)-N-(3-phenylpropyl)benzamide
CID 87991193
4-[4-(methylamino)butanoylamino]-N-(2-phenylethyl)benzamide
CID 119749170
3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid
CID 22944663
3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 108807616
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid (CID 119222892) is 3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid is CC(C)(CCCc1ccccc1)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is GMLZBTZWFURTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2,15-6-9-17-7-4-3-5-8-17)22(29)25-19-12-10-18(11-13-19)21(28)24-16-14-20(26)27/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of 3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 396.49 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119222892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).