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

C18H28N2O4S — CID 126737051

IUPAC(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid
SMILESCSC[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C18H28N2O4S/c1-12-3-5-14(6-4-12)24-15-7-8-20-13(9-15)10-18(23,17(21)22)16(19)11-25-2/h7-9,12,14,16,23H,3-6,10-11,19H2,1-2H3,(H,21,22)/t12?,14?,16-,18+/m0/s1
InChIKeyWGCCBGJCUACVKQ-OSURYHIWSA-N
MW368.50 g/mol
LogP2.09
Rot. Bonds8

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

(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid (PubChem CID 126737051) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid
PubChem CID126737051
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid
SMILESCSC[C@H](N)[C@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C18H28N2O4S/c1-12-3-5-14(6-4-12)24-15-7-8-20-13(9-15)10-18(23,17(21)22)16(19)11-25-2/h7-9,12,14,16,23H,3-6,10-11,19H2,1-2H3,(H,21,22)/t12?,14?,16-,18+/m0/s1
InChIKeyWGCCBGJCUACVKQ-OSURYHIWSA-N
XLogP2.09
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid with MolForge

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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
US10023583, Example 5
CID 134172652
US10059720, Example 97
CID 136213933
US10059720, Example 42
CID 118549489
US10059720, Example 54
CID 118549637
US10059720, Example 93
CID 118549676
US10059720, Example 130
CID 130192751
US10059720, Example 31
CID 136213916
US10059720, Example 74
CID 136213928

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid (CID 126737051) is (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid is CSC[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-methylsulfanylbutanoic acid?
The InChIKey is WGCCBGJCUACVKQ-OSURYHIWSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-12-3-5-14(6-4-12)24-15-7-8-20-13(9-15)10-18(23,17(21)22)16(19)11-25-2/h7-9,12,14,16,23H,3-6,10-11,19H2,1-2H3,(H,21,22)/t12?,14?,16-,18+/m0/s1.
What are the key properties of (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid?
(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-methylsulfanylbutanoic acid has a molecular weight of 368.50 g/mol, XLogP of 2.09, 8 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-methylsulfanylbutanoic acid is sourced from PubChem (CID 126737051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).