(5S)-4-imino-5-methoxyhexane-2,3-diol

C7H15NO3 — CID 171517765

IUPAC(5S)-4-imino-5-methoxyhexane-2,3-diol
SMILES[H]/N=C(/C(O)C(C)O)[C@H](C)OC
InChIInChI=1S/C7H15NO3/c1-4(9)7(10)6(8)5(2)11-3/h4-5,7-10H,1-3H3/b8-6+/t4?,5-,7?/m0/s1
InChIKeyCMVVYXCDSGWAEA-WDEYGRIKSA-N
MW161.20 g/mol
LogP-0.22
Rot. Bonds4

About (5S)-4-imino-5-methoxyhexane-2,3-diol

(5S)-4-imino-5-methoxyhexane-2,3-diol (PubChem CID 171517765) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is (5S)-4-imino-5-methoxyhexane-2,3-diol.

Molecular Properties

Compound Name(5S)-4-imino-5-methoxyhexane-2,3-diol
PubChem CID171517765
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name(5S)-4-imino-5-methoxyhexane-2,3-diol
SMILES[H]/N=C(/C(O)C(C)O)[C@H](C)OC
InChIInChI=1S/C7H15NO3/c1-4(9)7(10)6(8)5(2)11-3/h4-5,7-10H,1-3H3/b8-6+/t4?,5-,7?/m0/s1
InChIKeyCMVVYXCDSGWAEA-WDEYGRIKSA-N
XLogP-0.22
TPSA73.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-imino-5-methoxyhexane-2,3-diol?
The IUPAC name of (5S)-4-imino-5-methoxyhexane-2,3-diol (CID 171517765) is (5S)-4-imino-5-methoxyhexane-2,3-diol.
What is the SMILES notation for (5S)-4-imino-5-methoxyhexane-2,3-diol?
The canonical SMILES for (5S)-4-imino-5-methoxyhexane-2,3-diol is [H]/N=C(/C(O)C(C)O)[C@H](C)OC.
What is the InChIKey of (5S)-4-imino-5-methoxyhexane-2,3-diol?
The InChIKey is CMVVYXCDSGWAEA-WDEYGRIKSA-N. The full InChI is InChI=1S/C7H15NO3/c1-4(9)7(10)6(8)5(2)11-3/h4-5,7-10H,1-3H3/b8-6+/t4?,5-,7?/m0/s1.
What are the key properties of (5S)-4-imino-5-methoxyhexane-2,3-diol?
(5S)-4-imino-5-methoxyhexane-2,3-diol has a molecular weight of 161.20 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-imino-5-methoxyhexane-2,3-diol is sourced from PubChem (CID 171517765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).