3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid

C22H30N4O4 — CID 122587640

IUPAC3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid
SMILESCCOc1ncc(Nc2cc(C(C)CC(=O)O)ccc2N2C[C@@H](C)O[C@@H](C)C2)cn1
InChIInChI=1S/C22H30N4O4/c1-5-29-22-23-10-18(11-24-22)25-19-9-17(14(2)8-21(27)28)6-7-20(19)26-12-15(3)30-16(4)13-26/h6-7,9-11,14-16,25H,5,8,12-13H2,1-4H3,(H,27,28)/t14?,15-,16+
InChIKeyGFRCQJXWDOFLJP-MQVJKMGUSA-N
MW414.51 g/mol
LogP3.81
Rot. Bonds8

About 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid

3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid (PubChem CID 122587640) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid
PubChem CID122587640
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid
SMILESCCOc1ncc(Nc2cc(C(C)CC(=O)O)ccc2N2C[C@@H](C)O[C@@H](C)C2)cn1
InChIInChI=1S/C22H30N4O4/c1-5-29-22-23-10-18(11-24-22)25-19-9-17(14(2)8-21(27)28)6-7-20(19)26-12-15(3)30-16(4)13-26/h6-7,9-11,14-16,25H,5,8,12-13H2,1-4H3,(H,27,28)/t14?,15-,16+
InChIKeyGFRCQJXWDOFLJP-MQVJKMGUSA-N
XLogP3.81
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid
CID 122587085
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid
CID 122586162
(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-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid
CID 122594316
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
CID 146422256
(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid
CID 146423370
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
CID 122586645
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931
(3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146423323

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid (CID 122587640) is 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid is CCOc1ncc(Nc2cc(C(C)CC(=O)O)ccc2N2C[C@@H](C)O[C@@H](C)C2)cn1.
What is the InChIKey of 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid?
The InChIKey is GFRCQJXWDOFLJP-MQVJKMGUSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-5-29-22-23-10-18(11-24-22)25-19-9-17(14(2)8-21(27)28)6-7-20(19)26-12-15(3)30-16(4)13-26/h6-7,9-11,14-16,25H,5,8,12-13H2,1-4H3,(H,27,28)/t14?,15-,16+.
What are the key properties of 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid?
3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid has a molecular weight of 414.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 122587640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).