(2S)-2-(aminomethyl)-5-ethylheptanoic acid

C10H21NO2 — CID 11845860

IUPAC(2S)-2-(aminomethyl)-5-ethylheptanoic acid
SMILESCCC(CC)CC[C@@H](CN)C(=O)O
InChIInChI=1S/C10H21NO2/c1-3-8(4-2)5-6-9(7-11)10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t9-/m0/s1
InChIKeyUXZFYMXVNWCJSS-VIFPVBQESA-N
MW187.28 g/mol
LogP1.86
Rot. Bonds7

About (2S)-2-(aminomethyl)-5-ethylheptanoic acid

(2S)-2-(aminomethyl)-5-ethylheptanoic acid (PubChem CID 11845860) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-5-ethylheptanoic acid.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-5-ethylheptanoic acid
PubChem CID11845860
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name(2S)-2-(aminomethyl)-5-ethylheptanoic acid
SMILESCCC(CC)CC[C@@H](CN)C(=O)O
InChIInChI=1S/C10H21NO2/c1-3-8(4-2)5-6-9(7-11)10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t9-/m0/s1
InChIKeyUXZFYMXVNWCJSS-VIFPVBQESA-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

(2R,5R)-2-(aminomethyl)-5-methylheptanoic acid
CID 142755438
2-(aminomethyl)-5,6-dimethylheptanoic acid
CID 142907975
2-(aminomethyl)-7-(3-chlorophenyl)-5-ethylheptanoic acid
CID 69269987
2-(aminomethyl)-5-phenylheptanoic acid
CID 69271345
2-(aminomethyl)-4-methylsulfanylbutanoic acid
CID 55297456
2-(aminomethyl)-5,5-dimethylheptanoic acid
CID 87760218
2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid
CID 142270027
2-(aminomethyl)-4-methoxybutanoic acid;hydrochloride
CID 66545696
2-(aminomethyl)-4-ethylhexanamide
CID 62313240
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-7-cyclobutyl-4-ethylheptanoic acid
CID 142774620
3,6-diethyloctane
CID 526424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-5-ethylheptanoic acid?
The IUPAC name of (2S)-2-(aminomethyl)-5-ethylheptanoic acid (CID 11845860) is (2S)-2-(aminomethyl)-5-ethylheptanoic acid.
What is the SMILES notation for (2S)-2-(aminomethyl)-5-ethylheptanoic acid?
The canonical SMILES for (2S)-2-(aminomethyl)-5-ethylheptanoic acid is CCC(CC)CC[C@@H](CN)C(=O)O.
What is the InChIKey of (2S)-2-(aminomethyl)-5-ethylheptanoic acid?
The InChIKey is UXZFYMXVNWCJSS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-8(4-2)5-6-9(7-11)10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-5-ethylheptanoic acid?
(2S)-2-(aminomethyl)-5-ethylheptanoic 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 (2S)-2-(aminomethyl)-5-ethylheptanoic acid is sourced from PubChem (CID 11845860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).