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

C21H24N2O4 — CID 120512417

IUPAC3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-16(24)23(13-12-17-8-4-2-5-9-17)15-20(25)22-19(14-21(26)27)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)(H,26,27)
InChIKeyPSBVVPPQEHQJPE-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.41
Rot. Bonds9

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

3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 120512417) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID120512417
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-16(24)23(13-12-17-8-4-2-5-9-17)15-20(25)22-19(14-21(26)27)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)(H,26,27)
InChIKeyPSBVVPPQEHQJPE-UHFFFAOYSA-N
XLogP2.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532109
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 120522235
3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 43171871
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid
CID 120523315
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120516084
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 120521212
N-(4-acetamidophenyl)-2-[acetyl(2-phenylethyl)amino]acetamide
CID 113164087
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
4-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethyl]benzoic acid
CID 120512997
2-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-N-(1-phenylethyl)acetamide
CID 113164165
2-[acetyl(2-phenylethyl)amino]-N,N-dipropylacetamide
CID 113164026
3-(4-methoxyphenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 45436465

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid (CID 120512417) is 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid is CC(=O)N(CCc1ccccc1)CC(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is PSBVVPPQEHQJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16(24)23(13-12-17-8-4-2-5-9-17)15-20(25)22-19(14-21(26)27)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid?
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.41, 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]-3-phenylpropanoic acid is sourced from PubChem (CID 120512417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).