4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid

C24H21FN2O3 — CID 92978378

IUPAC4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
SMILESC[C@@H](C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1
InChIKeyMTDIMKNAJUQTIO-OAHLLOKOSA-N
MW404.44 g/mol
LogP5.00
Rot. Bonds7

About 4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid (PubChem CID 92978378) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
PubChem CID92978378
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
SMILESC[C@@H](C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1
InChIKeyMTDIMKNAJUQTIO-OAHLLOKOSA-N
XLogP5.00
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid (CID 92978378) is 4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid is C[C@@H](C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12.
What is the InChIKey of 4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid?
The InChIKey is MTDIMKNAJUQTIO-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1.
What are the key properties of 4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid?
4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid has a molecular weight of 404.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[[(2R)-2-(4-fluoronaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 92978378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).