3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid

C22H26N2O4 — CID 120522235

IUPAC3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C22H26N2O4/c1-16(22(27)28)21(19-11-7-4-8-12-19)23-20(26)15-24(17(2)25)14-13-18-9-5-3-6-10-18/h3-12,16,21H,13-15H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyKEMFNKGIKNFWOF-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.66
Rot. Bonds9

About 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid

3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 120522235) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID120522235
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C22H26N2O4/c1-16(22(27)28)21(19-11-7-4-8-12-19)23-20(26)15-24(17(2)25)14-13-18-9-5-3-6-10-18/h3-12,16,21H,13-15H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyKEMFNKGIKNFWOF-UHFFFAOYSA-N
XLogP2.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 120512417
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120516084
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid
CID 120523315
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 120521212
2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
CID 119218621
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532109
N-(4-acetamidophenyl)-2-[acetyl(2-phenylethyl)amino]acetamide
CID 113164087
3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218761
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
2-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-N-(1-phenylethyl)acetamide
CID 113164165
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1-phenylethyl)propanamide
CID 113121082

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid (CID 120522235) is 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid is CC(=O)N(CCc1ccccc1)CC(=O)NC(c1ccccc1)C(C)C(=O)O.
What is the InChIKey of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is KEMFNKGIKNFWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16(22(27)28)21(19-11-7-4-8-12-19)23-20(26)15-24(17(2)25)14-13-18-9-5-3-6-10-18/h3-12,16,21H,13-15H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid?
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 120522235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).