(3S)-3-hydroxy-3-(methylamino)propanal

C4H9NO2 — CID 174657430

IUPAC(3S)-3-hydroxy-3-(methylamino)propanal
SMILESCN[C@@H](O)CC=O
InChIInChI=1S/C4H9NO2/c1-5-4(7)2-3-6/h3-5,7H,2H2,1H3/t4-/m0/s1
InChIKeyOTLLJDVETRRKIC-BYPYZUCNSA-N
MW103.12 g/mol
LogP-0.89
Rot. Bonds3

About (3S)-3-hydroxy-3-(methylamino)propanal

(3S)-3-hydroxy-3-(methylamino)propanal (PubChem CID 174657430) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-(methylamino)propanal.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-(methylamino)propanal
PubChem CID174657430
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Name(3S)-3-hydroxy-3-(methylamino)propanal
SMILESCN[C@@H](O)CC=O
InChIInChI=1S/C4H9NO2/c1-5-4(7)2-3-6/h3-5,7H,2H2,1H3/t4-/m0/s1
InChIKeyOTLLJDVETRRKIC-BYPYZUCNSA-N
XLogP-0.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3,4-dihydroxyhexanedial
CID 130673483
2-(methylamino)-4-oxobutanamide
CID 130181448
3-(methylamino)-4-methyliminopentanal
CID 118963322
ethene;methyl 2-(methylamino)-4-oxobutanoate
CID 158257207
ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
(2R)-2-methyl-4-oxobutanoic acid
CID 76936806
(3R,4S)-3,4-dihydroxyhexanal
CID 59992906
3-hydroxypentanal;methanamine
CID 174648159
(3S,4R)-3-fluoro-4-hydroxypentanal
CID 89287847
3-hydroxy-4,8-dimethylnonanal
CID 87291569
3-hydroxyhex-4-ynal
CID 91461198
3-(ethylamino)-1-(methylamino)propan-1-ol
CID 118671019

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-(methylamino)propanal?
The IUPAC name of (3S)-3-hydroxy-3-(methylamino)propanal (CID 174657430) is (3S)-3-hydroxy-3-(methylamino)propanal.
What is the SMILES notation for (3S)-3-hydroxy-3-(methylamino)propanal?
The canonical SMILES for (3S)-3-hydroxy-3-(methylamino)propanal is CN[C@@H](O)CC=O.
What is the InChIKey of (3S)-3-hydroxy-3-(methylamino)propanal?
The InChIKey is OTLLJDVETRRKIC-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H9NO2/c1-5-4(7)2-3-6/h3-5,7H,2H2,1H3/t4-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-(methylamino)propanal?
(3S)-3-hydroxy-3-(methylamino)propanal has a molecular weight of 103.12 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-(methylamino)propanal is sourced from PubChem (CID 174657430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).