[(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium

C5H12NO2+ — CID 163682954

IUPAC[(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium
SMILES[H]/N=C/[C@@H](O)[C@H](C)C[OH2+]
InChIInChI=1S/C5H11NO2/c1-4(3-7)5(8)2-6/h2,4-8H,3H2,1H3/p+1/b6-2+/t4-,5-/m1/s1
InChIKeyJMJBOILUJGKARB-KDNFLFBESA-O
MW118.16 g/mol
LogP-0.64
Rot. Bonds3

About [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium

[(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium (PubChem CID 163682954) has the molecular formula C5H12NO2+ and a molecular weight of 118.16 g/mol. Its IUPAC name is [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium.

Molecular Properties

Compound Name[(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium
PubChem CID163682954
Molecular FormulaC5H12NO2+
Molecular Weight118.16 g/mol
Exact Mass118.09
IUPAC Name[(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium
SMILES[H]/N=C/[C@@H](O)[C@H](C)C[OH2+]
InChIInChI=1S/C5H11NO2/c1-4(3-7)5(8)2-6/h2,4-8H,3H2,1H3/p+1/b6-2+/t4-,5-/m1/s1
InChIKeyJMJBOILUJGKARB-KDNFLFBESA-O
XLogP-0.64
TPSA66.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-iminopropan-2-ol;hydrochloride
CID 158886323
4-chloro-2,3-dimethylbutan-1-imine
CID 135137361
2,4-dimethylhexan-1-imine
CID 88882138
(3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol
CID 174032612
3-methanimidoylpentane-1,5-diol
CID 91152734
1-iminobutan-2-ylphosphonic acid
CID 175269610
5-imino-4-methylpentan-2-amine
CID 123629957
3-propan-2-ylsulfanylpropan-1-imine
CID 130460369
(2R)-2-methyl-3-phenylpropan-1-imine
CID 59990579
ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate
CID 91114703
4-methylheptane-1,7-diimine
CID 139852006
1-tritiopropan-1-imine
CID 59378071

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium?
The IUPAC name of [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium (CID 163682954) is [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium.
What is the SMILES notation for [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium?
The canonical SMILES for [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium is [H]/N=C/[C@@H](O)[C@H](C)C[OH2+].
What is the InChIKey of [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium?
The InChIKey is JMJBOILUJGKARB-KDNFLFBESA-O. The full InChI is InChI=1S/C5H11NO2/c1-4(3-7)5(8)2-6/h2,4-8H,3H2,1H3/p+1/b6-2+/t4-,5-/m1/s1.
What are the key properties of [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium?
[(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium has a molecular weight of 118.16 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-hydroxy-4-imino-2-methylbutyl]oxidanium is sourced from PubChem (CID 163682954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).