methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate

C8H17NO3 — CID 102357296

IUPACmethyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate
SMILESCOC(=O)C[C@@H](N)[C@H](O)C(C)C
InChIInChI=1S/C8H17NO3/c1-5(2)8(11)6(9)4-7(10)12-3/h5-6,8,11H,4,9H2,1-3H3/t6-,8-/m1/s1
InChIKeyMZKHQZLXFKFQHL-HTRCEHHLSA-N
MW175.23 g/mol
LogP-0.11
Rot. Bonds4

About methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate

methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate (PubChem CID 102357296) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate
PubChem CID102357296
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Namemethyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate
SMILESCOC(=O)C[C@@H](N)[C@H](O)C(C)C
InChIInChI=1S/C8H17NO3/c1-5(2)8(11)6(9)4-7(10)12-3/h5-6,8,11H,4,9H2,1-3H3/t6-,8-/m1/s1
InChIKeyMZKHQZLXFKFQHL-HTRCEHHLSA-N
XLogP-0.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3,3-diaminopropanoate;hydrochloride
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methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
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methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
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dimethyl (2R)-2-aminobutanedioate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate?
The IUPAC name of methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate (CID 102357296) is methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate.
What is the SMILES notation for methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate?
The canonical SMILES for methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate is COC(=O)C[C@@H](N)[C@H](O)C(C)C.
What is the InChIKey of methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate?
The InChIKey is MZKHQZLXFKFQHL-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H17NO3/c1-5(2)8(11)6(9)4-7(10)12-3/h5-6,8,11H,4,9H2,1-3H3/t6-,8-/m1/s1.
What are the key properties of methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate?
methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate has a molecular weight of 175.23 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate is sourced from PubChem (CID 102357296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).