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

C25H25NO4 — CID 10692528

IUPAC2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
SMILESCN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H25NO4/c1-26(23(25(28)29)16-19-8-4-2-5-9-19)24(27)17-20-12-14-22(15-13-20)30-18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,28,29)
InChIKeyZOFKESRETNLPRM-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.96
Rot. Bonds9

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

2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 10692528) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID10692528
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
SMILESCN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H25NO4/c1-26(23(25(28)29)16-19-8-4-2-5-9-19)24(27)17-20-12-14-22(15-13-20)30-18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,28,29)
InChIKeyZOFKESRETNLPRM-UHFFFAOYSA-N
XLogP3.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid (CID 10692528) is 2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid is CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZOFKESRETNLPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-26(23(25(28)29)16-19-8-4-2-5-9-19)24(27)17-20-12-14-22(15-13-20)30-18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,28,29).
What are the key properties of 2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid?
2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 403.48 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10692528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).