(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid

C22H36N2O5 — CID 118549473

IUPAC(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid
SMILESCC(C)COCC[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C22H36N2O5/c1-15(2)14-28-11-9-20(23)22(27,21(25)26)13-17-12-19(8-10-24-17)29-18-6-4-16(3)5-7-18/h8,10,12,15-16,18,20,27H,4-7,9,11,13-14,23H2,1-3H3,(H,25,26)/t16?,18?,20-,22+/m0/s1
InChIKeyDMFOIYYQRCKULN-QBEBGNSCSA-N
MW408.54 g/mol
LogP2.79
Rot. Bonds11

About (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid

(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid (PubChem CID 118549473) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid
PubChem CID118549473
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid
SMILESCC(C)COCC[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C22H36N2O5/c1-15(2)14-28-11-9-20(23)22(27,21(25)26)13-17-12-19(8-10-24-17)29-18-6-4-16(3)5-7-18/h8,10,12,15-16,18,20,27H,4-7,9,11,13-14,23H2,1-3H3,(H,25,26)/t16?,18?,20-,22+/m0/s1
InChIKeyDMFOIYYQRCKULN-QBEBGNSCSA-N
XLogP2.79
TPSA114.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10059720, Example 84
CID 118549470
US10059720, Example 125
CID 130185009
US10059720, Example 82
CID 118549467
US10059720, Example 80
CID 118549471
US10059720, Example 97
CID 136213933
US10059720, Example 78
CID 118549472
US10059720, Example 42
CID 118549489
US10059720, Example 54
CID 118549637
US10059720, Example 93
CID 118549676
US10059720, Example 102
CID 129313992
US10059720, Example 130
CID 130192751
US10059720, Example 31
CID 136213916

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid (CID 118549473) is (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid is CC(C)COCC[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid?
The InChIKey is DMFOIYYQRCKULN-QBEBGNSCSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-15(2)14-28-11-9-20(23)22(27,21(25)26)13-17-12-19(8-10-24-17)29-18-6-4-16(3)5-7-18/h8,10,12,15-16,18,20,27H,4-7,9,11,13-14,23H2,1-3H3,(H,25,26)/t16?,18?,20-,22+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid?
(2R,3S)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-(2-methylpropoxy)pentanoic acid has a molecular weight of 408.54 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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]-5-(2-methylpropoxy)pentanoic acid is sourced from PubChem (CID 118549473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).