(2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C25H26FN3O5 — CID 70689988

IUPAC(2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3OC)C(=O)O)cc2)n1
InChIInChI=1S/C25H26FN3O5/c1-27-23-5-3-4-18(28-23)12-13-34-19-9-6-16(7-10-19)14-21(25(31)32)29-24(30)20-11-8-17(26)15-22(20)33-2/h3-11,15,21H,12-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyJVAQDGLFINTCRG-NRFANRHFSA-N
MW467.50 g/mol
LogP3.32
Rot. Bonds11

About (2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 70689988) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID70689988
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name(2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3OC)C(=O)O)cc2)n1
InChIInChI=1S/C25H26FN3O5/c1-27-23-5-3-4-18(28-23)12-13-34-19-9-6-16(7-10-19)14-21(25(31)32)29-24(30)20-11-8-17(26)15-22(20)33-2/h3-11,15,21H,12-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyJVAQDGLFINTCRG-NRFANRHFSA-N
XLogP3.32
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 70689988) is (2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3OC)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is JVAQDGLFINTCRG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-27-23-5-3-4-18(28-23)12-13-34-19-9-6-16(7-10-19)14-21(25(31)32)29-24(30)20-11-8-17(26)15-22(20)33-2/h3-11,15,21H,12-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 467.50 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 70689988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).