CAS 3646-68-2|CAS 2280-44-6|GLUCOSAMINIC ACID|(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid|glucosaminate|(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid|2-Amino-2-deoxy-D-gluconic...

General Information

Structure

Molecular Formula

C₆H₁₃NO₆

Molecular Mass

195.17052

Exact Mass

195.07428714

Charge

0

InChI

InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1

InChIKey

UFYKDFXCZBTLOO-TXICZTDVSA-N

Canonic Smiles

OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O

Isomeric Smiles

N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

-5.82

LogD (pH = 5.5)

-5.78

Log P

-5.78

Rotatable Bonds

5

H Donor

6

H Acceptors

7

Lipinski's Rule of Five

false

Acid pKa

1.81

Polar Surface Area

144.24

Polarizability

17.53

Molar Refractivity

39.93

LOG S

0.71

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

GLUCOSAMINIC ACID2-Amino-2-deoxy-D-gluconic acidD-Glucosaminic acidD-GlucoseD-GlucopyranoseGlucopyranoseNSC 287045D-GlucosaminateD-Glucosaminic acidGlucosaminateD-glucosaminate(3R,4S,5R)-3,4,5,6-tetrahydroxy-D-norleucine2-Amino-2-deoxy-D-gluconate2-amino-2-deoxy-D-gluconic acid

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

3646-68-22280-44-6

PubChem CID

73563

PubChem SID

1620957572489501110318867