(3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid

C10H21NO2 — CID 125427142

IUPAC(3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid
SMILESCC[C@H](C)[C@H](N)C[C@@H](C)CC(=O)O
InChIInChI=1S/C10H21NO2/c1-4-8(3)9(11)5-7(2)6-10(12)13/h7-9H,4-6,11H2,1-3H3,(H,12,13)/t7-,8+,9-/m1/s1
InChIKeyWIOJJRRCTRYDJF-HRDYMLBCSA-N
MW187.28 g/mol
LogP1.86
Rot. Bonds6

About (3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid

(3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid (PubChem CID 125427142) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is (3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid.

Molecular Properties

Compound Name(3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid
PubChem CID125427142
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name(3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid
SMILESCC[C@H](C)[C@H](N)C[C@@H](C)CC(=O)O
InChIInChI=1S/C10H21NO2/c1-4-8(3)9(11)5-7(2)6-10(12)13/h7-9H,4-6,11H2,1-3H3,(H,12,13)/t7-,8+,9-/m1/s1
InChIKeyWIOJJRRCTRYDJF-HRDYMLBCSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,5S,6S)-5-amino-3,6-dimethyloctanoic acid
CID 125427143
5-hydroxy-3-methylheptanoic acid
CID 143025483
3,6,7,10-tetramethyldodecanoic acid
CID 142282769
(4R,5R)-4-amino-5-methylheptanoic acid;hydrochloride
CID 55254083
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
5-methoxy-3-methylhexanoic acid
CID 150312715
3-amino-5-ethyl-4-methylheptanoic acid
CID 11735605
3-amino-6-ethyl-4-methylnonanoic acid
CID 11390279
(3S,5R)-5-amino-3,8-dimethylnonanoic acid
CID 125425710
(4S)-2,5-dimethylheptan-4-amine
CID 145304890
3,6,7,8-tetramethylnonan-4-amine
CID 138714564
(3R)-3-amino-4-ethylhexanoic acid
CID 738110

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid?
The IUPAC name of (3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid (CID 125427142) is (3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid.
What is the SMILES notation for (3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid?
The canonical SMILES for (3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid is CC[C@H](C)[C@H](N)C[C@@H](C)CC(=O)O.
What is the InChIKey of (3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid?
The InChIKey is WIOJJRRCTRYDJF-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H21NO2/c1-4-8(3)9(11)5-7(2)6-10(12)13/h7-9H,4-6,11H2,1-3H3,(H,12,13)/t7-,8+,9-/m1/s1.
What are the key properties of (3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid?
(3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid has a molecular weight of 187.28 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-5-amino-3,6-dimethyloctanoic acid is sourced from PubChem (CID 125427142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).