(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal

C13H19NO5 — CID 89051975

IUPAC(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H19NO5/c15-7-10(12(18)13(19)11(17)8-16)14-6-9-4-2-1-3-5-9/h1-5,7,10-14,16-19H,6,8H2/t10-,11-,12-,13-/m1/s1
InChIKeyIXIOMOUZILFSDC-FDYHWXHSSA-N
MW269.30 g/mol
LogP-1.58
Rot. Bonds8

About (2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal

(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal (PubChem CID 89051975) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal
PubChem CID89051975
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H19NO5/c15-7-10(12(18)13(19)11(17)8-16)14-6-9-4-2-1-3-5-9/h1-5,7,10-14,16-19H,6,8H2/t10-,11-,12-,13-/m1/s1
InChIKeyIXIOMOUZILFSDC-FDYHWXHSSA-N
XLogP-1.58
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal (CID 89051975) is (2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal is O=C[C@@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is IXIOMOUZILFSDC-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H19NO5/c15-7-10(12(18)13(19)11(17)8-16)14-6-9-4-2-1-3-5-9/h1-5,7,10-14,16-19H,6,8H2/t10-,11-,12-,13-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal?
(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 269.30 g/mol, XLogP of -1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 89051975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).