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

C20H32N2O3S — CID 139494086

IUPAC3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid
SMILESCC(C)CC(N)C(O)(Cc1cc(SC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C20H32N2O3S/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)
InChIKeyLAPNECOGQFMIHB-UHFFFAOYSA-N
MW380.55 g/mol
LogP3.48
Rot. Bonds8

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

3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid (PubChem CID 139494086) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is 3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid.

Molecular Properties

Compound Name3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid
PubChem CID139494086
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC Name3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid
SMILESCC(C)CC(N)C(O)(Cc1cc(SC2CCC(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C20H32N2O3S/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)
InChIKeyLAPNECOGQFMIHB-UHFFFAOYSA-N
XLogP3.48
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid?
The IUPAC name of 3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid (CID 139494086) is 3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid.
What is the SMILES notation for 3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid?
The canonical SMILES for 3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid is CC(C)CC(N)C(O)(Cc1cc(SC2CCC(C)CC2)ccn1)C(=O)O.
What is the InChIKey of 3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid?
The InChIKey is LAPNECOGQFMIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/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).
What are the key properties of 3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid?
3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid has a molecular weight of 380.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)sulfanyl-2-pyridinyl]methyl]hexanoic acid is sourced from PubChem (CID 139494086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).