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

C14H18N2O4 — CID 43171871

IUPAC3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(C)CC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O4/c1-10(17)16(2)9-13(18)15-12(8-14(19)20)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyUONQOMYOQIRADL-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.80
Rot. Bonds6

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

3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 43171871) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID43171871
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(C)CC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O4/c1-10(17)16(2)9-13(18)15-12(8-14(19)20)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyUONQOMYOQIRADL-UHFFFAOYSA-N
XLogP0.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.80
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
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]-3-phenylpropanamide
CID 142268155
3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
CID 62835144
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
3-[2-(dimethylamino)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 61188146
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 43358425
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid (CID 43171871) is 3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid is CC(=O)N(C)CC(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is UONQOMYOQIRADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)16(2)9-13(18)15-12(8-14(19)20)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid?
3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 43171871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).