(3S)-3-amino-5-methylhexanoic acid;hydrochloride

C7H16ClNO2 — CID 2761524

IUPAC(3S)-3-amino-5-methylhexanoic acid;hydrochloride
SMILESCC(C)C[C@H](N)CC(=O)O.Cl
InChIInChI=1S/C7H15NO2.ClH/c1-5(2)3-6(8)4-7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H/t6-;/m0./s1
InChIKeyNXVYPYHWONGEFQ-RGMNGODLSA-N
MW181.66 g/mol
LogP1.26
Rot. Bonds4

About (3S)-3-amino-5-methylhexanoic acid;hydrochloride

(3S)-3-amino-5-methylhexanoic acid;hydrochloride (PubChem CID 2761524) has the molecular formula C7H16ClNO2 and a molecular weight of 181.66 g/mol. Its IUPAC name is (3S)-3-amino-5-methylhexanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-5-methylhexanoic acid;hydrochloride
PubChem CID2761524
Molecular FormulaC7H16ClNO2
Molecular Weight181.66 g/mol
Exact Mass181.09
IUPAC Name(3S)-3-amino-5-methylhexanoic acid;hydrochloride
SMILESCC(C)C[C@H](N)CC(=O)O.Cl
InChIInChI=1S/C7H15NO2.ClH/c1-5(2)3-6(8)4-7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H/t6-;/m0./s1
InChIKeyNXVYPYHWONGEFQ-RGMNGODLSA-N
XLogP1.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.66
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-beta-leucine
CID 439734
Imagabalin
CID 10236037
(3R)-beta-Leucine
CID 2761558
5-Methylnorleucine
CID 220783
(3R,4S)-3-amino-4-methylhexanoic acid
CID 16211048
(S)-3-Amino-5-methyl-hexanoic acid
CID 2761525
5-methyl-L-norleucine
CID 94817
(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid
CID 11367270
cis-2-Amino-1-cyclopentanecarboxylic acid hydrochloride
CID 2733976
Beta-Leucine
CID 193411
Imagabalin Hydrochloride
CID 11701275
rel-(3S)-3-[(1R)-1-Aminoethyl]-5-methylhexanoic acid
CID 11816144

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methylhexanoic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-5-methylhexanoic acid;hydrochloride (CID 2761524) is (3S)-3-amino-5-methylhexanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-5-methylhexanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-5-methylhexanoic acid;hydrochloride is CC(C)C[C@H](N)CC(=O)O.Cl.
What is the InChIKey of (3S)-3-amino-5-methylhexanoic acid;hydrochloride?
The InChIKey is NXVYPYHWONGEFQ-RGMNGODLSA-N. The full InChI is InChI=1S/C7H15NO2.ClH/c1-5(2)3-6(8)4-7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H/t6-;/m0./s1.
What are the key properties of (3S)-3-amino-5-methylhexanoic acid;hydrochloride?
(3S)-3-amino-5-methylhexanoic acid;hydrochloride has a molecular weight of 181.66 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methylhexanoic acid;hydrochloride is sourced from PubChem (CID 2761524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).