(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid

C21H32N2O4 — CID 118549483

IUPAC(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CCC3(CC2)CC3)ccn1)C(=O)O
InChIInChI=1S/C21H32N2O4/c1-14(2)11-18(22)21(26,19(24)25)13-15-12-17(5-10-23-15)27-16-3-6-20(7-4-16)8-9-20/h5,10,12,14,16,18,26H,3-4,6-9,11,13,22H2,1-2H3,(H,24,25)/t18-,21+/m0/s1
InChIKeyMTZAWZHBTQDAFX-GHTZIAJQSA-N
MW376.50 g/mol
LogP2.91
Rot. Bonds8

About (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid

(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid (PubChem CID 118549483) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid
PubChem CID118549483
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CCC3(CC2)CC3)ccn1)C(=O)O
InChIInChI=1S/C21H32N2O4/c1-14(2)11-18(22)21(26,19(24)25)13-15-12-17(5-10-23-15)27-16-3-6-20(7-4-16)8-9-20/h5,10,12,14,16,18,26H,3-4,6-9,11,13,22H2,1-2H3,(H,24,25)/t18-,21+/m0/s1
InChIKeyMTZAWZHBTQDAFX-GHTZIAJQSA-N
XLogP2.91
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic 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 80
CID 118549471
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid (CID 118549483) is (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid is CC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CCC3(CC2)CC3)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid?
The InChIKey is MTZAWZHBTQDAFX-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-14(2)11-18(22)21(26,19(24)25)13-15-12-17(5-10-23-15)27-16-3-6-20(7-4-16)8-9-20/h5,10,12,14,16,18,26H,3-4,6-9,11,13,22H2,1-2H3,(H,24,25)/t18-,21+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid?
(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid has a molecular weight of 376.50 g/mol, XLogP of 2.91, 8 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-methyl-2-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]hexanoic acid is sourced from PubChem (CID 118549483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).