(3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid

C9H19NO3 — CID 141472866

IUPAC(3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid
SMILESCN[C@@H](C(C)C)[C@@H](CC(=O)O)OC
InChIInChI=1S/C9H19NO3/c1-6(2)9(10-3)7(13-4)5-8(11)12/h6-7,9-10H,5H2,1-4H3,(H,11,12)/t7-,9+/m1/s1
InChIKeyUBFFWTCDGWIEQY-APPZFPTMSA-N
MW189.25 g/mol
LogP0.72
Rot. Bonds6

About (3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid

(3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid (PubChem CID 141472866) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid
PubChem CID141472866
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid
SMILESCN[C@@H](C(C)C)[C@@H](CC(=O)O)OC
InChIInChI=1S/C9H19NO3/c1-6(2)9(10-3)7(13-4)5-8(11)12/h6-7,9-10H,5H2,1-4H3,(H,11,12)/t7-,9+/m1/s1
InChIKeyUBFFWTCDGWIEQY-APPZFPTMSA-N
XLogP0.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid?
The IUPAC name of (3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid (CID 141472866) is (3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid.
What is the SMILES notation for (3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid?
The canonical SMILES for (3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid is CN[C@@H](C(C)C)[C@@H](CC(=O)O)OC.
What is the InChIKey of (3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid?
The InChIKey is UBFFWTCDGWIEQY-APPZFPTMSA-N. The full InChI is InChI=1S/C9H19NO3/c1-6(2)9(10-3)7(13-4)5-8(11)12/h6-7,9-10H,5H2,1-4H3,(H,11,12)/t7-,9+/m1/s1.
What are the key properties of (3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid?
(3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid has a molecular weight of 189.25 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methoxy-5-methyl-4-(methylamino)hexanoic acid is sourced from PubChem (CID 141472866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).