(2S,3R)-3-hydroxy-2-(methylamino)butanal

C5H11NO2 — CID 18644890

IUPAC(2S,3R)-3-hydroxy-2-(methylamino)butanal
SMILESCN[C@H](C=O)[C@@H](C)O
InChIInChI=1S/C5H11NO2/c1-4(8)5(3-7)6-2/h3-6,8H,1-2H3/t4-,5-/m1/s1
InChIKeyCTQKFVZUANHGOV-RFZPGFLSSA-N
MW117.15 g/mol
LogP-0.85
Rot. Bonds3

About (2S,3R)-3-hydroxy-2-(methylamino)butanal

(2S,3R)-3-hydroxy-2-(methylamino)butanal (PubChem CID 18644890) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(methylamino)butanal.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(methylamino)butanal
PubChem CID18644890
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name(2S,3R)-3-hydroxy-2-(methylamino)butanal
SMILESCN[C@H](C=O)[C@@H](C)O
InChIInChI=1S/C5H11NO2/c1-4(8)5(3-7)6-2/h3-6,8H,1-2H3/t4-,5-/m1/s1
InChIKeyCTQKFVZUANHGOV-RFZPGFLSSA-N
XLogP-0.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-0.85
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,3R)-3-hydroxy-2-(methylamino)butanal?
The IUPAC name of (2S,3R)-3-hydroxy-2-(methylamino)butanal (CID 18644890) is (2S,3R)-3-hydroxy-2-(methylamino)butanal.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(methylamino)butanal?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(methylamino)butanal is CN[C@H](C=O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(methylamino)butanal?
The InChIKey is CTQKFVZUANHGOV-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H11NO2/c1-4(8)5(3-7)6-2/h3-6,8H,1-2H3/t4-,5-/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(methylamino)butanal?
(2S,3R)-3-hydroxy-2-(methylamino)butanal has a molecular weight of 117.15 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(methylamino)butanal is sourced from PubChem (CID 18644890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).