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

C20H32N2O4 — CID 126737044

IUPAC(2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
SMILESCC(C)C[C@H](N)[C@@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C20H32N2O4/c1-13(2)10-18(21)20(25,19(23)24)12-15-11-17(8-9-22-15)26-16-6-4-14(3)5-7-16/h8-9,11,13-14,16,18,25H,4-7,10,12,21H2,1-3H3,(H,23,24)/t14?,16?,18-,20-/m0/s1
InChIKeyGGIXEKOHFTUBMY-IVMJPEBNSA-N
MW364.49 g/mol
LogP2.77
Rot. Bonds8

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

(2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid (PubChem CID 126737044) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
PubChem CID126737044
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name(2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
SMILESCC(C)C[C@H](N)[C@@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C20H32N2O4/c1-13(2)10-18(21)20(25,19(23)24)12-15-11-17(8-9-22-15)26-16-6-4-14(3)5-7-16/h8-9,11,13-14,16,18,25H,4-7,10,12,21H2,1-3H3,(H,23,24)/t14?,16?,18-,20-/m0/s1
InChIKeyGGIXEKOHFTUBMY-IVMJPEBNSA-N
XLogP2.77
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
The IUPAC name of (2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid (CID 126737044) is (2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid.
What is the SMILES notation for (2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
The canonical SMILES for (2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid is CC(C)C[C@H](N)[C@@](O)(Cc1cc(OC2CCC(C)CC2)ccn1)C(=O)O.
What is the InChIKey of (2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
The InChIKey is GGIXEKOHFTUBMY-IVMJPEBNSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-13(2)10-18(21)20(25,19(23)24)12-15-11-17(8-9-22-15)26-16-6-4-14(3)5-7-16/h8-9,11,13-14,16,18,25H,4-7,10,12,21H2,1-3H3,(H,23,24)/t14?,16?,18-,20-/m0/s1.
What are the key properties of (2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
(2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid has a molecular weight of 364.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid is sourced from PubChem (CID 126737044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).