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

C13H19NO6 — CID 144649374

IUPAC(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
SMILESO=C(O)[C@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H19NO6/c15-7-9(16)11(17)12(18)10(13(19)20)14-6-8-4-2-1-3-5-8/h1-5,9-12,14-18H,6-7H2,(H,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyUFIBRFNQURVSSO-DDHJBXDOSA-N
MW285.30 g/mol
LogP-1.70
Rot. Bonds8

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

(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid (PubChem CID 144649374) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
PubChem CID144649374
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
SMILESO=C(O)[C@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H19NO6/c15-7-9(16)11(17)12(18)10(13(19)20)14-6-8-4-2-1-3-5-8/h1-5,9-12,14-18H,6-7H2,(H,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyUFIBRFNQURVSSO-DDHJBXDOSA-N
XLogP-1.70
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2,3,4,5,6-pentahydroxy-hexanamide
CID 226313
N-benzoyl-D-glucosamine
CID 99829
Glucose, 2-deoxy-2-phenethylamino-, D-(+)-
CID 3056778
Glucose, 2-deoxy-2-phenethylamino-, D-(-)-
CID 3056779
Fructose-phenylalanine
CID 193670
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]benzamide
CID 21117441
Pyloricidin D
CID 139583404
2,3,4,5,6-Pentahydroxy-hexanoic acid phenethyl-amide
CID 228045
(2R,3S,4R,5R)-N-benzyl-2,3,4,5,6-pentahydroxyhexanamide
CID 7271979
3-[(5-Amino-2,3,4,6-tetrahydroxyhexanoyl)amino]-3-phenylpropanoic acid
CID 18465977
n-p-Vinylbenzyl-d-gluconamide
CID 22866433
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]benzamide
CID 88034902

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid (CID 144649374) is (2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid is O=C(O)[C@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid?
The InChIKey is UFIBRFNQURVSSO-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H19NO6/c15-7-9(16)11(17)12(18)10(13(19)20)14-6-8-4-2-1-3-5-8/h1-5,9-12,14-18H,6-7H2,(H,19,20)/t9-,10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid?
(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid has a molecular weight of 285.30 g/mol, XLogP of -1.70, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid is sourced from PubChem (CID 144649374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).