(3S)-3-azaniumyl-5-methylhexanoate

C7H15NO2 — CID 6934241

IUPAC(3S)-3-azaniumyl-5-methylhexanoate
SMILESCC(C)C[C@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1
InChIKeyMLYMSIKVLAPCAK-LURJTMIESA-N
MW145.20 g/mol
LogP-1.22
Rot. Bonds4

About (3S)-3-azaniumyl-5-methylhexanoate

(3S)-3-azaniumyl-5-methylhexanoate (PubChem CID 6934241) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is (3S)-3-azaniumyl-5-methylhexanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-5-methylhexanoate
PubChem CID6934241
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name(3S)-3-azaniumyl-5-methylhexanoate
SMILESCC(C)C[C@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1
InChIKeyMLYMSIKVLAPCAK-LURJTMIESA-N
XLogP-1.22
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-azaniumylpentanoate
CID 25417383
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
calcium bis(3-methylbutanoate)
CID 6453767
(3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate
CID 90657166
bis(3-methylbutanoate);propan-2-olate;titanium(3+)
CID 175820867
(3S)-3-azaniumyl-5-methylsulfanylpentanoate
CID 7014915
propan-2-ylazanium acetate
CID 22623609
azanium (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate
CID 23653061
[(2R)-1-hydroxy-4-methylpentan-2-yl]azanium
CID 6950465
3-azaniumylnonanoate
CID 78263534
3-(2-methoxy-2-oxoethyl)-5-methylhexanoate
CID 86625415
disodium bis(3-hydroxybutanoate)
CID 140970617

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-5-methylhexanoate?
The IUPAC name of (3S)-3-azaniumyl-5-methylhexanoate (CID 6934241) is (3S)-3-azaniumyl-5-methylhexanoate.
What is the SMILES notation for (3S)-3-azaniumyl-5-methylhexanoate?
The canonical SMILES for (3S)-3-azaniumyl-5-methylhexanoate is CC(C)C[C@H]([NH3+])CC(=O)[O-].
What is the InChIKey of (3S)-3-azaniumyl-5-methylhexanoate?
The InChIKey is MLYMSIKVLAPCAK-LURJTMIESA-N. The full InChI is InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1.
What are the key properties of (3S)-3-azaniumyl-5-methylhexanoate?
(3S)-3-azaniumyl-5-methylhexanoate has a molecular weight of 145.20 g/mol, XLogP of -1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-5-methylhexanoate is sourced from PubChem (CID 6934241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).