(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid

C25H33N3O4 — CID 25183860

IUPAC(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)cc2)n1
InChIInChI=1S/C25H33N3O4/c1-25(14-4-3-5-15-25)24(31)28-21(23(29)30)17-18-9-11-20(12-10-18)32-16-13-19-7-6-8-22(26-2)27-19/h6-12,21H,3-5,13-17H2,1-2H3,(H,26,27)(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyXOCIVSKNARLKGI-NRFANRHFSA-N
MW439.56 g/mol
LogP3.83
Rot. Bonds10

About (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid

(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 25183860) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID25183860
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)cc2)n1
InChIInChI=1S/C25H33N3O4/c1-25(14-4-3-5-15-25)24(31)28-21(23(29)30)17-18-9-11-20(12-10-18)32-16-13-19-7-6-8-22(26-2)27-19/h6-12,21H,3-5,13-17H2,1-2H3,(H,26,27)(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyXOCIVSKNARLKGI-NRFANRHFSA-N
XLogP3.83
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid (CID 25183860) is (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is XOCIVSKNARLKGI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(14-4-3-5-15-25)24(31)28-21(23(29)30)17-18-9-11-20(12-10-18)32-16-13-19-7-6-8-22(26-2)27-19/h6-12,21H,3-5,13-17H2,1-2H3,(H,26,27)(H,28,31)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 439.56 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 25183860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).