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

C25H26FN3O4 — CID 68900657

IUPAC(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(=O)O)cc2)n1
InChIInChI=1S/C25H26FN3O4/c1-16-14-18(26)8-11-21(16)24(30)29-22(25(31)32)15-17-6-9-20(10-7-17)33-13-12-19-4-3-5-23(27-2)28-19/h3-11,14,22H,12-13,15H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyMAQNBVXADCFFPW-QFIPXVFZSA-N
MW451.50 g/mol
LogP3.62
Rot. Bonds10

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

(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 68900657) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID68900657
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(=O)O)cc2)n1
InChIInChI=1S/C25H26FN3O4/c1-16-14-18(26)8-11-21(16)24(30)29-22(25(31)32)15-17-6-9-20(10-7-17)33-13-12-19-4-3-5-23(27-2)28-19/h3-11,14,22H,12-13,15H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyMAQNBVXADCFFPW-QFIPXVFZSA-N
XLogP3.62
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 68900657) is (2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is MAQNBVXADCFFPW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-16-14-18(26)8-11-21(16)24(30)29-22(25(31)32)15-17-6-9-20(10-7-17)33-13-12-19-4-3-5-23(27-2)28-19/h3-11,14,22H,12-13,15H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 451.50 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 68900657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).