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

C18H19NO4 — CID 45461281

IUPAC3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
SMILESCc1cccc(OCC(=O)NC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H19NO4/c1-13-6-5-9-15(10-13)23-12-17(20)19-16(11-18(21)22)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyIVWMXEAGVKFKQO-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.71
Rot. Bonds7

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

3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 45461281) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
PubChem CID45461281
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
SMILESCc1cccc(OCC(=O)NC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H19NO4/c1-13-6-5-9-15(10-13)23-12-17(20)19-16(11-18(21)22)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyIVWMXEAGVKFKQO-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-methylphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 9429721
2-(3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 879297
2-[[2-(3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 47017240
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461286
2-(3-methylphenoxy)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]acetamide
CID 9148983
[2-(benzhydrylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853538
2-(3-methylphenoxy)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99132930
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 5044252
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
N-[(1R)-2-hydroxy-1-phenylethyl]-2-phenoxyacetamide
CID 39370051
N-(1-aminopropan-2-yl)-2-(3-methylphenoxy)acetamide
CID 110834120

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid (CID 45461281) is 3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid is Cc1cccc(OCC(=O)NC(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is IVWMXEAGVKFKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13-6-5-9-15(10-13)23-12-17(20)19-16(11-18(21)22)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45461281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).