(2S,4R)-4-methyl-2-(methylamino)hexanoic acid

C8H17NO2 — CID 5288819

IUPAC(2S,4R)-4-methyl-2-(methylamino)hexanoic acid
SMILESCC[C@@H](C)C[C@H](NC)C(=O)O
InChIInChI=1S/C8H17NO2/c1-4-6(2)5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyHXZZBGVEKXBEDD-RQJHMYQMSA-N
MW159.23 g/mol
LogP1.10
Rot. Bonds5

About (2S,4R)-4-methyl-2-(methylamino)hexanoic acid

(2S,4R)-4-methyl-2-(methylamino)hexanoic acid (PubChem CID 5288819) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (2S,4R)-4-methyl-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-methyl-2-(methylamino)hexanoic acid
PubChem CID5288819
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(2S,4R)-4-methyl-2-(methylamino)hexanoic acid
SMILESCC[C@@H](C)C[C@H](NC)C(=O)O
InChIInChI=1S/C8H17NO2/c1-4-6(2)5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyHXZZBGVEKXBEDD-RQJHMYQMSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-2-(methylamino)hexanoic acid?
The IUPAC name of (2S,4R)-4-methyl-2-(methylamino)hexanoic acid (CID 5288819) is (2S,4R)-4-methyl-2-(methylamino)hexanoic acid.
What is the SMILES notation for (2S,4R)-4-methyl-2-(methylamino)hexanoic acid?
The canonical SMILES for (2S,4R)-4-methyl-2-(methylamino)hexanoic acid is CC[C@@H](C)C[C@H](NC)C(=O)O.
What is the InChIKey of (2S,4R)-4-methyl-2-(methylamino)hexanoic acid?
The InChIKey is HXZZBGVEKXBEDD-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-6(2)5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-4-methyl-2-(methylamino)hexanoic acid?
(2S,4R)-4-methyl-2-(methylamino)hexanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-2-(methylamino)hexanoic acid is sourced from PubChem (CID 5288819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).