4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid

C25H35N3O5 — CID 146422457

IUPAC4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid
SMILESCC[C@@H](c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(COC)nc1)N1CCOCC1
InChIInChI=1S/C25H35N3O5/c1-4-24(28-9-11-33-12-10-28)22-8-5-18(19(16-31-2)14-25(29)30)13-23(22)27-20-6-7-21(17-32-3)26-15-20/h5-8,13,15,19,24,27H,4,9-12,14,16-17H2,1-3H3,(H,29,30)/t19?,24-/m0/s1
InChIKeyXRRDWCXDYLWBJV-WIIYFNMSSA-N
MW457.57 g/mol
LogP3.96
Rot. Bonds12

About 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid

4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid (PubChem CID 146422457) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid
PubChem CID146422457
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Name4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid
SMILESCC[C@@H](c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(COC)nc1)N1CCOCC1
InChIInChI=1S/C25H35N3O5/c1-4-24(28-9-11-33-12-10-28)22-8-5-18(19(16-31-2)14-25(29)30)13-23(22)27-20-6-7-21(17-32-3)26-15-20/h5-8,13,15,19,24,27H,4,9-12,14,16-17H2,1-3H3,(H,29,30)/t19?,24-/m0/s1
InChIKeyXRRDWCXDYLWBJV-WIIYFNMSSA-N
XLogP3.96
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid with MolForge

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Related Compounds

3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
CID 146422160
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
(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146430884
3-[3-[[5-(difluoromethoxy)-2-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
CID 146422202
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(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
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[[2-(methoxymethyl)pyrimidin-5-yl]amino]phenyl]pentanoic acid
CID 146422389
(3S)-3-[3-[(6-methoxy-3-pyridinyl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587252
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid?
The IUPAC name of 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid (CID 146422457) is 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid.
What is the SMILES notation for 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid?
The canonical SMILES for 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid is CC[C@@H](c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(COC)nc1)N1CCOCC1.
What is the InChIKey of 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid?
The InChIKey is XRRDWCXDYLWBJV-WIIYFNMSSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-4-24(28-9-11-33-12-10-28)22-8-5-18(19(16-31-2)14-25(29)30)13-23(22)27-20-6-7-21(17-32-3)26-15-20/h5-8,13,15,19,24,27H,4,9-12,14,16-17H2,1-3H3,(H,29,30)/t19?,24-/m0/s1.
What are the key properties of 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid?
4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid has a molecular weight of 457.57 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid is sourced from PubChem (CID 146422457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).