(2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid

C20H34N2O4 — CID 130184980

IUPAC(2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCc1cnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)C)cc1OCCC(C)(C)C
InChIInChI=1S/C20H34N2O4/c1-13(2)9-17(21)20(25,18(23)24)11-15-10-16(14(3)12-22-15)26-8-7-19(4,5)6/h10,12-13,17,25H,7-9,11,21H2,1-6H3,(H,23,24)/t17-,20+/m0/s1
InChIKeyDIXUCSKTBNMGTR-FXAWDEMLSA-N
MW366.50 g/mol
LogP2.94
Rot. Bonds9

About (2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid

(2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid (PubChem CID 130184980) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
PubChem CID130184980
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name(2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCc1cnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)C)cc1OCCC(C)(C)C
InChIInChI=1S/C20H34N2O4/c1-13(2)9-17(21)20(25,18(23)24)11-15-10-16(14(3)12-22-15)26-8-7-19(4,5)6/h10,12-13,17,25H,7-9,11,21H2,1-6H3,(H,23,24)/t17-,20+/m0/s1
InChIKeyDIXUCSKTBNMGTR-FXAWDEMLSA-N
XLogP2.94
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic 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 78
CID 118549472
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
US10059720, Example 105
CID 126736989
US10059720, Example 103
CID 126737051

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid (CID 130184980) is (2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid is Cc1cnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)C)cc1OCCC(C)(C)C.
What is the InChIKey of (2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The InChIKey is DIXUCSKTBNMGTR-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-13(2)9-17(21)20(25,18(23)24)11-15-10-16(14(3)12-22-15)26-8-7-19(4,5)6/h10,12-13,17,25H,7-9,11,21H2,1-6H3,(H,23,24)/t17-,20+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
(2R,3S)-3-amino-2-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid has a molecular weight of 366.50 g/mol, XLogP of 2.94, 9 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-[[4-(3,3-dimethylbutoxy)-5-methyl-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 130184980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).