(3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid

C20H28N4O6 — CID 160539790

IUPAC(3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid
SMILESCCC(CC(=O)O)c1cnc(OC)nc1.CCC(CC(=O)O)c1cnc(OC)nc1
InChIInChI=1S/2C10H14N2O3/c2*1-3-7(4-9(13)14)8-5-11-10(15-2)12-6-8/h2*5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyQWQCHKDLDRAICS-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.91
Rot. Bonds10

About (3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid

(3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid (PubChem CID 160539790) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is (3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid
PubChem CID160539790
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name(3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid
SMILESCCC(CC(=O)O)c1cnc(OC)nc1.CCC(CC(=O)O)c1cnc(OC)nc1
InChIInChI=1S/2C10H14N2O3/c2*1-3-7(4-9(13)14)8-5-11-10(15-2)12-6-8/h2*5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyQWQCHKDLDRAICS-UHFFFAOYSA-N
XLogP2.91
TPSA144.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(Pyrimidin-5-yl)propanoic acid
CID 17889103
Potassium 3-(2-methoxypyrimidin-5-yl)propanoate
CID 177800250
3-(2-Aminopyrimidin-5-yl)propanoic acid
CID 50897575
3-(2-Methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405218
2-[3-Methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
CID 168150292
2-[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoic acid
CID 168150454
3-(2-Fluoropyrimidin-5-yl)propanoic acid
CID 169305463
4,4,4-Trifluoro-3-(pyrimidin-5-yl)butanoic acid
CID 82534714
4,4,4-Trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid
CID 83824186
4,4-Dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
CID 150660275
4,4-Dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid
CID 150666777
3-(2-{[(Tert-butoxy)carbonyl]amino}pyrimidin-5-yl)-4,4,4-trifluorobutanoic acid
CID 165622895

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid?
The IUPAC name of (3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid (CID 160539790) is (3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid.
What is the SMILES notation for (3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid?
The canonical SMILES for (3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid is CCC(CC(=O)O)c1cnc(OC)nc1.CCC(CC(=O)O)c1cnc(OC)nc1.
What is the InChIKey of (3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid?
The InChIKey is QWQCHKDLDRAICS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14N2O3/c2*1-3-7(4-9(13)14)8-5-11-10(15-2)12-6-8/h2*5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of (3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid?
(3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid has a molecular weight of 420.47 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methoxypyrimidin-5-yl)pentanoic acid;(3R)-3-(2-methoxypyrimidin-5-yl)pentanoic acid is sourced from PubChem (CID 160539790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).