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

C20H32N2O4S — CID 130185024

IUPAC(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid
SMILESCCCSC[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C20H32N2O4S/c1-3-10-27-13-18(21)20(25,19(23)24)12-15-11-17(8-9-22-15)26-16-6-4-14(2)5-7-16/h8-9,11,14,16,18,25H,3-7,10,12-13,21H2,1-2H3,(H,23,24)/t14?,16?,18-,20+/m0/s1
InChIKeyIHAGYUSLRGLLCB-GGXSUZLTSA-N
MW396.55 g/mol
LogP2.87
Rot. Bonds10

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

(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid (PubChem CID 130185024) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid
PubChem CID130185024
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Name(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid
SMILESCCCSC[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C20H32N2O4S/c1-3-10-27-13-18(21)20(25,19(23)24)12-15-11-17(8-9-22-15)26-16-6-4-14(2)5-7-16/h8-9,11,14,16,18,25H,3-7,10,12-13,21H2,1-2H3,(H,23,24)/t14?,16?,18-,20+/m0/s1
InChIKeyIHAGYUSLRGLLCB-GGXSUZLTSA-N
XLogP2.87
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid (CID 130185024) is (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid is CCCSC[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid?
The InChIKey is IHAGYUSLRGLLCB-GGXSUZLTSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-3-10-27-13-18(21)20(25,19(23)24)12-15-11-17(8-9-22-15)26-16-6-4-14(2)5-7-16/h8-9,11,14,16,18,25H,3-7,10,12-13,21H2,1-2H3,(H,23,24)/t14?,16?,18-,20+/m0/s1.
What are the key properties of (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid?
(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid has a molecular weight of 396.55 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propylsulfanylbutanoic acid is sourced from PubChem (CID 130185024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).