(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid

C10H21NO2 — CID 57024808

IUPAC(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
SMILESCCC[C@H](C)CC(CN)CC(=O)O
InChIInChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9?/m0/s1
InChIKeyKKXFMWXZXDUYBF-IENPIDJESA-N
MW187.28 g/mol
LogP1.86
Rot. Bonds7

About (3S,5S)-3-(aminomethyl)-5-methyloctanoic acid

(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid (PubChem CID 57024808) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is (3S,5S)-3-(aminomethyl)-5-methyloctanoic acid.

Molecular Properties

Compound Name(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
PubChem CID57024808
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
SMILESCCC[C@H](C)CC(CN)CC(=O)O
InChIInChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9?/m0/s1
InChIKeyKKXFMWXZXDUYBF-IENPIDJESA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

(3S,5S)-3-(aminomethyl)-5-methylnonanoic acid
CID 57044526
(3S,5R)-3-(aminomethyl)-5-methylnonanoic acid;hydrochloride
CID 87481836
(3S,5R)-3-(aminomethyl)-5,9-dimethyldecanoic acid
CID 53241384
2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid;(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid
CID 157157285
3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid
CID 87608644
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid
CID 87609990
(Z,3S)-3-(aminomethyl)-5-methyldec-7-enoic acid
CID 87482547
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
(3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate
CID 160547698
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(aminomethyl)-5-methyloctanoic acid?
The IUPAC name of (3S,5S)-3-(aminomethyl)-5-methyloctanoic acid (CID 57024808) is (3S,5S)-3-(aminomethyl)-5-methyloctanoic acid.
What is the SMILES notation for (3S,5S)-3-(aminomethyl)-5-methyloctanoic acid?
The canonical SMILES for (3S,5S)-3-(aminomethyl)-5-methyloctanoic acid is CCC[C@H](C)CC(CN)CC(=O)O.
What is the InChIKey of (3S,5S)-3-(aminomethyl)-5-methyloctanoic acid?
The InChIKey is KKXFMWXZXDUYBF-IENPIDJESA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9?/m0/s1.
What are the key properties of (3S,5S)-3-(aminomethyl)-5-methyloctanoic acid?
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid has a molecular weight of 187.28 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(aminomethyl)-5-methyloctanoic acid is sourced from PubChem (CID 57024808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).