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

C20H32N2O4S — CID 130184992

IUPAC(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propan-2-ylsulfanylbutanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSC(C)C)c2)CC1
InChIInChI=1S/C20H32N2O4S/c1-13(2)27-12-18(21)20(25,19(23)24)11-15-10-17(8-9-22-15)26-16-6-4-14(3)5-7-16/h8-10,13-14,16,18,25H,4-7,11-12,21H2,1-3H3,(H,23,24)/t14?,16?,18-,20+/m0/s1
InChIKeyIPVKDEJUVJYUFO-GGXSUZLTSA-N
MW396.55 g/mol
LogP2.87
Rot. Bonds9

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

(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propan-2-ylsulfanylbutanoic acid (PubChem CID 130184992) 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-propan-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propan-2-ylsulfanylbutanoic acid
PubChem CID130184992
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-propan-2-ylsulfanylbutanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSC(C)C)c2)CC1
InChIInChI=1S/C20H32N2O4S/c1-13(2)27-12-18(21)20(25,19(23)24)11-15-10-17(8-9-22-15)26-16-6-4-14(3)5-7-16/h8-10,13-14,16,18,25H,4-7,11-12,21H2,1-3H3,(H,23,24)/t14?,16?,18-,20+/m0/s1
InChIKeyIPVKDEJUVJYUFO-GGXSUZLTSA-N
XLogP2.87
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
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

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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-propan-2-ylsulfanylbutanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propan-2-ylsulfanylbutanoic acid (CID 130184992) is (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propan-2-ylsulfanylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propan-2-ylsulfanylbutanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propan-2-ylsulfanylbutanoic acid is CC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSC(C)C)c2)CC1.
What is the InChIKey of (2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propan-2-ylsulfanylbutanoic acid?
The InChIKey is IPVKDEJUVJYUFO-GGXSUZLTSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-13(2)27-12-18(21)20(25,19(23)24)11-15-10-17(8-9-22-15)26-16-6-4-14(3)5-7-16/h8-10,13-14,16,18,25H,4-7,11-12,21H2,1-3H3,(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-propan-2-ylsulfanylbutanoic acid?
(2R,3R)-3-amino-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-4-propan-2-ylsulfanylbutanoic acid has a molecular weight of 396.55 g/mol, XLogP of 2.87, 9 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-propan-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 130184992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).