2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid

C13H17NO6 — CID 51412271

IUPAC2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
SMILESC[C@H]1O[C@@H](Nc2ccccc2C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-5-3-2-4-7(8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/t6-,9+,10+,11+,12-/m1/s1
InChIKeyUGFNIKPTWAFIOF-FXFBJLSPSA-N
MW283.28 g/mol
LogP-0.38
Rot. Bonds3

About 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid

2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid (PubChem CID 51412271) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
PubChem CID51412271
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
SMILESC[C@H]1O[C@@H](Nc2ccccc2C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-5-3-2-4-7(8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/t6-,9+,10+,11+,12-/m1/s1
InChIKeyUGFNIKPTWAFIOF-FXFBJLSPSA-N
XLogP-0.38
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid with MolForge

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Related Compounds

4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 7291295
4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 124723583
2-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]benzoic acid
CID 6451840
1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 98191056
1-[4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 7098130
[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate
CID 137332107
4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7069213
(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol
CID 162885608
(2R,3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-methyloxane-3,4,5-triol
CID 7300080
(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate
CID 23874506
(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol
CID 124775338
2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
CID 2991809

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid (CID 51412271) is 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid is C[C@H]1O[C@@H](Nc2ccccc2C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
The InChIKey is UGFNIKPTWAFIOF-FXFBJLSPSA-N. The full InChI is InChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-5-3-2-4-7(8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/t6-,9+,10+,11+,12-/m1/s1.
What are the key properties of 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.38, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid is sourced from PubChem (CID 51412271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).