2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid

C23H28N2O4 — CID 120525086

IUPAC2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)NCC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)19-11-9-17(10-12-19)21(27)25-15-20(26)24-14-18(22(28)29)13-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyJLMZRQYRLJRFFE-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.77
Rot. Bonds8

About 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid

2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid (PubChem CID 120525086) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid
PubChem CID120525086
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)NCC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)19-11-9-17(10-12-19)21(27)25-15-20(26)24-14-18(22(28)29)13-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyJLMZRQYRLJRFFE-UHFFFAOYSA-N
XLogP2.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic 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-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid
CID 120525195
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 119233387
3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540687
2-benzyl-3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119234070
3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700956
4-tert-butyl-N-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]benzamide
CID 27743223
2-benzyl-3-[[4-oxo-4-(propylamino)butanoyl]amino]propanoic acid
CID 119233732
benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 3681264
N-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]benzamide
CID 83031754
ethyl (2R)-2-benzyl-3-[[2-(furan-2-carbonylamino)acetyl]amino]propanoate
CID 52513406

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid (CID 120525086) is 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid is CC(C)(C)c1ccc(C(=O)NCC(=O)NCC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid?
The InChIKey is JLMZRQYRLJRFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2,3)19-11-9-17(10-12-19)21(27)25-15-20(26)24-14-18(22(28)29)13-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid?
2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 120525086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).