3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid

C22H26N2O4 — CID 120532109

IUPAC3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)NC(CC(=O)O)c1ccccc1C
InChIInChI=1S/C22H26N2O4/c1-16-8-6-7-11-19(16)20(14-22(27)28)23-21(26)15-24(17(2)25)13-12-18-9-4-3-5-10-18/h3-11,20H,12-15H2,1-2H3,(H,23,26)(H,27,28)
InChIKeySGGGEQWYPFFPCN-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.72
Rot. Bonds9

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

3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 120532109) 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]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID120532109
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)NC(CC(=O)O)c1ccccc1C
InChIInChI=1S/C22H26N2O4/c1-16-8-6-7-11-19(16)20(14-22(27)28)23-21(26)15-24(17(2)25)13-12-18-9-4-3-5-10-18/h3-11,20H,12-15H2,1-2H3,(H,23,26)(H,27,28)
InChIKeySGGGEQWYPFFPCN-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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]butanoic acid
CID 120523315
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 120521212
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120516084
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 120522235
N-(4-acetamidophenyl)-2-[acetyl(2-phenylethyl)amino]acetamide
CID 113164087
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
2-[acetyl(2-phenylethyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 113164038
3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid
CID 86782567
(3S)-3-[(3-methylfuran-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 99851595
2-[methyl-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 43442483
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
CID 120606642

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid (CID 120532109) is 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid is CC(=O)N(CCc1ccccc1)CC(=O)NC(CC(=O)O)c1ccccc1C.
What is the InChIKey of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is SGGGEQWYPFFPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16-8-6-7-11-19(16)20(14-22(27)28)23-21(26)15-24(17(2)25)13-12-18-9-4-3-5-10-18/h3-11,20H,12-15H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid?
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.72, 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-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 120532109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).