2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid

C26H25NO5 — CID 162350853

IUPAC2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid
SMILESCc1ccc(C(CC(=O)O)C(NC(=O)c2ccccc2)(C(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H25NO5/c1-17-8-12-19(13-9-17)22(16-23(28)29)26(25(31)32,21-14-10-18(2)11-15-21)27-24(30)20-6-4-3-5-7-20/h3-15,22H,16H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyOTJJEPUVLACWCI-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.27
Rot. Bonds8

About 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid

2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid (PubChem CID 162350853) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid.

Molecular Properties

Compound Name2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid
PubChem CID162350853
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid
SMILESCc1ccc(C(CC(=O)O)C(NC(=O)c2ccccc2)(C(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H25NO5/c1-17-8-12-19(13-9-17)22(16-23(28)29)26(25(31)32,21-14-10-18(2)11-15-21)27-24(30)20-6-4-3-5-7-20/h3-15,22H,16H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyOTJJEPUVLACWCI-UHFFFAOYSA-N
XLogP4.27
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzamido-3-(4-methoxyphenyl)-2-phenylpentanedioic acid
CID 162350857
2-benzamido-2-(4-methoxyphenyl)-3-phenylpentanedioic acid
CID 162350832
2-benzamido-2-(4-chlorophenyl)-3-phenylpentanedioic acid
CID 162350839
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
N-[(1R)-2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzamide
CID 2305846
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996
N-(1-amino-2-phenylpropan-2-yl)-4-methylbenzamide
CID 105060436
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-[hydroxy(phenyl)methyl]-4-methylbenzamide
CID 3358853
2-benzamido-4-methyl-3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-2-phenylpentanoic acid
CID 130356484
N-[(1S)-3-(4-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7899822
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid?
The IUPAC name of 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid (CID 162350853) is 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid.
What is the SMILES notation for 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid?
The canonical SMILES for 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid is Cc1ccc(C(CC(=O)O)C(NC(=O)c2ccccc2)(C(=O)O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid?
The InChIKey is OTJJEPUVLACWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-17-8-12-19(13-9-17)22(16-23(28)29)26(25(31)32,21-14-10-18(2)11-15-21)27-24(30)20-6-4-3-5-7-20/h3-15,22H,16H2,1-2H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid?
2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid has a molecular weight of 431.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid is sourced from PubChem (CID 162350853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).