(3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal

C7H15NO3 — CID 131853597

IUPAC(3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal
SMILESCO[C@@H](CC=O)[C@@H](N)[C@@H](C)O
InChIInChI=1S/C7H15NO3/c1-5(10)7(8)6(11-2)3-4-9/h4-7,10H,3,8H2,1-2H3/t5-,6+,7+/m1/s1
InChIKeyQEOWKWQNDDLBPJ-VQVTYTSYSA-N
MW161.20 g/mol
LogP-0.70
Rot. Bonds5

About (3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal

(3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal (PubChem CID 131853597) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is (3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal.

Molecular Properties

Compound Name(3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal
PubChem CID131853597
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name(3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal
SMILESCO[C@@H](CC=O)[C@@H](N)[C@@H](C)O
InChIInChI=1S/C7H15NO3/c1-5(10)7(8)6(11-2)3-4-9/h4-7,10H,3,8H2,1-2H3/t5-,6+,7+/m1/s1
InChIKeyQEOWKWQNDDLBPJ-VQVTYTSYSA-N
XLogP-0.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-amino-3-methoxy-5-methylheptanal
CID 167113955
4-hydroxy-3,5-dimethoxypentanal
CID 18716519
(4R)-4-hydroxy-3,5-dimethoxypentanal
CID 88555944
3-amino-4,5-dihydroxyhexanal;hydrochloride
CID 54600176
3-methoxy-4-methylnonanal
CID 87291495
3-amino-4-pentan-2-yloxyheptan-2-ol
CID 89301923
formic acid;1-methoxyethanamine
CID 87579928
methyl (2S)-2-methoxy-4-oxobutanoate
CID 130736035
(3S,4R)-3-fluoro-4-hydroxypentanal
CID 89287847
(3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal
CID 58859582
4-butan-2-yl-3-methoxyoctanal
CID 145134954
3-(1-methoxyethoxy)pentanedial
CID 18924490

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal?
The IUPAC name of (3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal (CID 131853597) is (3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal.
What is the SMILES notation for (3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal?
The canonical SMILES for (3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal is CO[C@@H](CC=O)[C@@H](N)[C@@H](C)O.
What is the InChIKey of (3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal?
The InChIKey is QEOWKWQNDDLBPJ-VQVTYTSYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-5(10)7(8)6(11-2)3-4-9/h4-7,10H,3,8H2,1-2H3/t5-,6+,7+/m1/s1.
What are the key properties of (3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal?
(3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal has a molecular weight of 161.20 g/mol, XLogP of -0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal is sourced from PubChem (CID 131853597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).