3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid

C25H35N3O4 — CID 146422160

IUPAC3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc([C@@H](CC)N2CCOCC2)c(Nc2ccc(COC)nc2)c1
InChIInChI=1S/C25H35N3O4/c1-4-18(15-25(29)30)19-6-9-22(24(5-2)28-10-12-32-13-11-28)23(14-19)27-20-7-8-21(17-31-3)26-16-20/h6-9,14,16,18,24,27H,4-5,10-13,15,17H2,1-3H3,(H,29,30)/t18?,24-/m1/s1
InChIKeyWGPMTBYQFNDACA-VCUSLETLSA-N
MW441.57 g/mol
LogP4.72
Rot. Bonds11

About 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid

3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid (PubChem CID 146422160) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
PubChem CID146422160
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc([C@@H](CC)N2CCOCC2)c(Nc2ccc(COC)nc2)c1
InChIInChI=1S/C25H35N3O4/c1-4-18(15-25(29)30)19-6-9-22(24(5-2)28-10-12-32-13-11-28)23(14-19)27-20-7-8-21(17-31-3)26-16-20/h6-9,14,16,18,24,27H,4-5,10-13,15,17H2,1-3H3,(H,29,30)/t18?,24-/m1/s1
InChIKeyWGPMTBYQFNDACA-VCUSLETLSA-N
XLogP4.72
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid with MolForge

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Related Compounds

4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid
CID 146422457
3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422342
3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422383
3-[3-[[5-(difluoromethoxy)-2-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
CID 146422202
(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146430884
(3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
CID 146422379
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
CID 146422315
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
(3S)-3-[3-[(6-methoxy-3-pyridinyl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587252
(3S)-3-[3-[(2-methylpyrimidin-5-yl)amino]-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422230
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid?
The IUPAC name of 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid (CID 146422160) is 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc([C@@H](CC)N2CCOCC2)c(Nc2ccc(COC)nc2)c1.
What is the InChIKey of 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid?
The InChIKey is WGPMTBYQFNDACA-VCUSLETLSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-4-18(15-25(29)30)19-6-9-22(24(5-2)28-10-12-32-13-11-28)23(14-19)27-20-7-8-21(17-31-3)26-16-20/h6-9,14,16,18,24,27H,4-5,10-13,15,17H2,1-3H3,(H,29,30)/t18?,24-/m1/s1.
What are the key properties of 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid?
3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid has a molecular weight of 441.57 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid is sourced from PubChem (CID 146422160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).