(2S)-3-hydroxy-3-methyl-2-(methylamino)butanal

C6H13NO2 — CID 168758860

IUPAC(2S)-3-hydroxy-3-methyl-2-(methylamino)butanal
SMILESCN[C@H](C=O)C(C)(C)O
InChIInChI=1S/C6H13NO2/c1-6(2,9)5(4-8)7-3/h4-5,7,9H,1-3H3/t5-/m1/s1
InChIKeyOHLBILMGJUKUGU-RXMQYKEDSA-N
MW131.17 g/mol
LogP-0.46
Rot. Bonds3

About (2S)-3-hydroxy-3-methyl-2-(methylamino)butanal

(2S)-3-hydroxy-3-methyl-2-(methylamino)butanal (PubChem CID 168758860) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is (2S)-3-hydroxy-3-methyl-2-(methylamino)butanal.

Molecular Properties

Compound Name(2S)-3-hydroxy-3-methyl-2-(methylamino)butanal
PubChem CID168758860
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Name(2S)-3-hydroxy-3-methyl-2-(methylamino)butanal
SMILESCN[C@H](C=O)C(C)(C)O
InChIInChI=1S/C6H13NO2/c1-6(2,9)5(4-8)7-3/h4-5,7,9H,1-3H3/t5-/m1/s1
InChIKeyOHLBILMGJUKUGU-RXMQYKEDSA-N
XLogP-0.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-3-methyl-2-(methylamino)butanal?
The IUPAC name of (2S)-3-hydroxy-3-methyl-2-(methylamino)butanal (CID 168758860) is (2S)-3-hydroxy-3-methyl-2-(methylamino)butanal.
What is the SMILES notation for (2S)-3-hydroxy-3-methyl-2-(methylamino)butanal?
The canonical SMILES for (2S)-3-hydroxy-3-methyl-2-(methylamino)butanal is CN[C@H](C=O)C(C)(C)O.
What is the InChIKey of (2S)-3-hydroxy-3-methyl-2-(methylamino)butanal?
The InChIKey is OHLBILMGJUKUGU-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H13NO2/c1-6(2,9)5(4-8)7-3/h4-5,7,9H,1-3H3/t5-/m1/s1.
What are the key properties of (2S)-3-hydroxy-3-methyl-2-(methylamino)butanal?
(2S)-3-hydroxy-3-methyl-2-(methylamino)butanal has a molecular weight of 131.17 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-3-methyl-2-(methylamino)butanal is sourced from PubChem (CID 168758860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).