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

C21H34N2O4 — CID 130185000

IUPAC(2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)(C)C)c2)CC1
InChIInChI=1S/C21H34N2O4/c1-14-5-7-16(8-6-14)27-17-9-10-23-15(11-17)12-21(26,19(24)25)18(22)13-20(2,3)4/h9-11,14,16,18,26H,5-8,12-13,22H2,1-4H3,(H,24,25)/t14?,16?,18-,21+/m0/s1
InChIKeyQDPIHJRPTFDINE-MAQYLPRKSA-N
MW378.51 g/mol
LogP3.16
Rot. Bonds7

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

(2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid (PubChem CID 130185000) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
PubChem CID130185000
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name(2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)(C)C)c2)CC1
InChIInChI=1S/C21H34N2O4/c1-14-5-7-16(8-6-14)27-17-9-10-23-15(11-17)12-21(26,19(24)25)18(22)13-20(2,3)4/h9-11,14,16,18,26H,5-8,12-13,22H2,1-4H3,(H,24,25)/t14?,16?,18-,21+/m0/s1
InChIKeyQDPIHJRPTFDINE-MAQYLPRKSA-N
XLogP3.16
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid (CID 130185000) is (2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid is CC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)(C)C)c2)CC1.
What is the InChIKey of (2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
The InChIKey is QDPIHJRPTFDINE-MAQYLPRKSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-14-5-7-16(8-6-14)27-17-9-10-23-15(11-17)12-21(26,19(24)25)18(22)13-20(2,3)4/h9-11,14,16,18,26H,5-8,12-13,22H2,1-4H3,(H,24,25)/t14?,16?,18-,21+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
(2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid has a molecular weight of 378.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-hydroxy-5,5-dimethyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid is sourced from PubChem (CID 130185000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).