sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride

C8H18NNaO2 — CID 173084628

IUPACsodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
SMILESCC(C)CC(CN)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C8H17NO2.Na.H/c1-6(2)3-7(5-9)4-8(10)11;;/h6-7H,3-5,9H2,1-2H3,(H,10,11);;/q;+1;-1
InChIKeyXVOYYPVNDJNOKE-UHFFFAOYSA-N
MW183.23 g/mol
LogP-1.80
Rot. Bonds5

About sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride

sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride (PubChem CID 173084628) has the molecular formula C8H18NNaO2 and a molecular weight of 183.23 g/mol. Its IUPAC name is sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
PubChem CID173084628
Molecular FormulaC8H18NNaO2
Molecular Weight183.23 g/mol
Exact Mass183.12
IUPAC Namesodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
SMILESCC(C)CC(CN)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C8H17NO2.Na.H/c1-6(2)3-7(5-9)4-8(10)11;;/h6-7H,3-5,9H2,1-2H3,(H,10,11);;/q;+1;-1
InChIKeyXVOYYPVNDJNOKE-UHFFFAOYSA-N
XLogP-1.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
CID 87556068
(3S,5R)-3-(aminomethyl)-5,9-dimethyldecanoic acid
CID 53241384
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
CID 161158229
(3S)-3-(aminomethyl)-5-cyclopropylhexanoic acid
CID 57287569
(Z)-3-(aminomethyl)-5-methyloct-6-enoic acid
CID 87482642
3-(2-methylpropyl)hexanedioic acid
CID 141433845
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
(3S,5S)-3-(aminomethyl)-5-methylnonanoic acid
CID 57044526

Frequently Asked Questions

What is the IUPAC name of sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride?
The IUPAC name of sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride (CID 173084628) is sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride.
What is the SMILES notation for sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride?
The canonical SMILES for sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride is CC(C)CC(CN)CC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride?
The InChIKey is XVOYYPVNDJNOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.Na.H/c1-6(2)3-7(5-9)4-8(10)11;;/h6-7H,3-5,9H2,1-2H3,(H,10,11);;/q;+1;-1.
What are the key properties of sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride?
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride has a molecular weight of 183.23 g/mol, XLogP of -1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride is sourced from PubChem (CID 173084628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).