(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid

C21H28N4O5 — CID 118549471

IUPAC(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)COc3cnccn3)c2)CC1
InChIInChI=1S/C21H28N4O5/c1-14-2-4-16(5-3-14)30-17-6-7-24-15(10-17)11-21(28,20(26)27)18(22)13-29-19-12-23-8-9-25-19/h6-10,12,14,16,18,28H,2-5,11,13,22H2,1H3,(H,26,27)/t14?,16?,18-,21+/m0/s1
InChIKeyGDORSLXMLRLKBT-MAQYLPRKSA-N
MW416.48 g/mol
LogP1.59
Rot. Bonds9

About (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid

(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid (PubChem CID 118549471) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid
PubChem CID118549471
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)COc3cnccn3)c2)CC1
InChIInChI=1S/C21H28N4O5/c1-14-2-4-16(5-3-14)30-17-6-7-24-15(10-17)11-21(28,20(26)27)18(22)13-29-19-12-23-8-9-25-19/h6-10,12,14,16,18,28H,2-5,11,13,22H2,1H3,(H,26,27)/t14?,16?,18-,21+/m0/s1
InChIKeyGDORSLXMLRLKBT-MAQYLPRKSA-N
XLogP1.59
TPSA140.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid (CID 118549471) is (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid is CC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)COc3cnccn3)c2)CC1.
What is the InChIKey of (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid?
The InChIKey is GDORSLXMLRLKBT-MAQYLPRKSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-14-2-4-16(5-3-14)30-17-6-7-24-15(10-17)11-21(28,20(26)27)18(22)13-29-19-12-23-8-9-25-19/h6-10,12,14,16,18,28H,2-5,11,13,22H2,1H3,(H,26,27)/t14?,16?,18-,21+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid?
(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid has a molecular weight of 416.48 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-pyrazin-2-yloxybutanoic acid is sourced from PubChem (CID 118549471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).