2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid

C23H28N2O4 — CID 120525195

IUPAC2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)22(29)25-14-17-9-11-18(12-10-17)20(26)24-15-19(21(27)28)13-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyQFWSTOBOCHYITQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.02
Rot. Bonds8

About 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid

2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid (PubChem CID 120525195) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid
PubChem CID120525195
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)22(29)25-14-17-9-11-18(12-10-17)20(26)24-15-19(21(27)28)13-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyQFWSTOBOCHYITQ-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid
CID 120525086
2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 119233387
2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
CID 119233396
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
N-(2-amino-2-methylpropyl)-4-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 119626861
2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042123
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647
2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
CID 119233760
4-(benzamidomethyl)benzoic acid
CID 10879683
2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 119233654

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid (CID 120525195) is 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid is CC(C)(C)C(=O)NCc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is QFWSTOBOCHYITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2,3)22(29)25-14-17-9-11-18(12-10-17)20(26)24-15-19(21(27)28)13-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H,24,26)(H,25,29)(H,27,28).
What are the key properties of 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid?
2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 396.49 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 120525195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).