(3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid

C12H25NO2 — CID 90712785

IUPAC(3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid
SMILESCNCC[C@@H](C)C[C@H](C)[C@@H](C)CC(=O)O
InChIInChI=1S/C12H25NO2/c1-9(5-6-13-4)7-10(2)11(3)8-12(14)15/h9-11,13H,5-8H2,1-4H3,(H,14,15)/t9-,10+,11+/m1/s1
InChIKeyIDIKQBAFEIPFDD-VWYCJHECSA-N
MW215.34 g/mol
LogP2.37
Rot. Bonds8

About (3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid

(3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid (PubChem CID 90712785) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is (3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid.

Molecular Properties

Compound Name(3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid
PubChem CID90712785
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name(3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid
SMILESCNCC[C@@H](C)C[C@H](C)[C@@H](C)CC(=O)O
InChIInChI=1S/C12H25NO2/c1-9(5-6-13-4)7-10(2)11(3)8-12(14)15/h9-11,13H,5-8H2,1-4H3,(H,14,15)/t9-,10+,11+/m1/s1
InChIKeyIDIKQBAFEIPFDD-VWYCJHECSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid?
The IUPAC name of (3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid (CID 90712785) is (3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid.
What is the SMILES notation for (3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid?
The canonical SMILES for (3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid is CNCC[C@@H](C)C[C@H](C)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid?
The InChIKey is IDIKQBAFEIPFDD-VWYCJHECSA-N. The full InChI is InChI=1S/C12H25NO2/c1-9(5-6-13-4)7-10(2)11(3)8-12(14)15/h9-11,13H,5-8H2,1-4H3,(H,14,15)/t9-,10+,11+/m1/s1.
What are the key properties of (3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid?
(3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid has a molecular weight of 215.34 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-3,4,6-trimethyl-8-(methylamino)octanoic acid is sourced from PubChem (CID 90712785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).