3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid

C29H27FN2O3 — CID 23017401

IUPAC3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid
SMILESCC(C(=O)Nc1cc(CNc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C29H27FN2O3/c1-19(23-14-15-26(30)25-10-6-5-9-24(23)25)29(35)32-27-17-20(11-12-21(27)13-16-28(33)34)18-31-22-7-3-2-4-8-22/h2-12,14-15,17,19,31H,13,16,18H2,1H3,(H,32,35)(H,33,34)
InChIKeySEYCIWHNRIBEJD-UHFFFAOYSA-N
MW470.54 g/mol
LogP6.35
Rot. Bonds9

About 3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid

3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid (PubChem CID 23017401) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is 3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid
PubChem CID23017401
Molecular FormulaC29H27FN2O3
Molecular Weight470.54 g/mol
Exact Mass470.20
IUPAC Name3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid
SMILESCC(C(=O)Nc1cc(CNc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C29H27FN2O3/c1-19(23-14-15-26(30)25-10-6-5-9-24(23)25)29(35)32-27-17-20(11-12-21(27)13-16-28(33)34)18-31-22-7-3-2-4-8-22/h2-12,14-15,17,19,31H,13,16,18H2,1H3,(H,32,35)(H,33,34)
InChIKeySEYCIWHNRIBEJD-UHFFFAOYSA-N
XLogP6.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid (CID 23017401) is 3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid is CC(C(=O)Nc1cc(CNc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c2ccccc12.
What is the InChIKey of 3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid?
The InChIKey is SEYCIWHNRIBEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O3/c1-19(23-14-15-26(30)25-10-6-5-9-24(23)25)29(35)32-27-17-20(11-12-21(27)13-16-28(33)34)18-31-22-7-3-2-4-8-22/h2-12,14-15,17,19,31H,13,16,18H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid?
3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid has a molecular weight of 470.54 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(anilinomethyl)-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 23017401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).