2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid

C18H19NO4 — CID 2787004

IUPAC2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(OCC(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyFRCCOVWVDLDBBG-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.19
Rot. Bonds7

About 2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid

2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 2787004) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
PubChem CID2787004
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(OCC(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyFRCCOVWVDLDBBG-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid (CID 2787004) is 2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid is Cc1ccc(OCC(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is FRCCOVWVDLDBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2787004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).