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

C13H16NO6- — CID 7069213

IUPAC4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
SMILESC[C@@H]1O[C@@H](Nc2ccc(C(=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/p-1/t6-,9+,10-,11-,12+/m0/s1
InChIKeyWOQRPBXJCRJRBC-KHIDNNIESA-M
MW282.27 g/mol
LogP-1.71
Rot. Bonds3

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

4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate (PubChem CID 7069213) has the molecular formula C13H16NO6- and a molecular weight of 282.27 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
PubChem CID7069213
Molecular FormulaC13H16NO6-
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
SMILESC[C@@H]1O[C@@H](Nc2ccc(C(=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/p-1/t6-,9+,10-,11-,12+/m0/s1
InChIKeyWOQRPBXJCRJRBC-KHIDNNIESA-M
XLogP-1.71
TPSA122.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 98191056
4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 124723583
1-[4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 7098130
N-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]acetamide
CID 7153148
(2S,3R,4R,5R,6S)-2-(4-hydroxyanilino)-6-methyloxane-3,4,5-triol
CID 124751187
(2R,3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-methyloxane-3,4,5-triol
CID 7300080
(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol
CID 124775338
2-nitro-4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7124209
potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate
CID 23699966
(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
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol
CID 14210217

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
The IUPAC name of 4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate (CID 7069213) is 4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate.
What is the SMILES notation for 4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
The canonical SMILES for 4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate is C[C@@H]1O[C@@H](Nc2ccc(C(=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
The InChIKey is WOQRPBXJCRJRBC-KHIDNNIESA-M. The full InChI is InChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/p-1/t6-,9+,10-,11-,12+/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate has a molecular weight of 282.27 g/mol, XLogP of -1.71, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate is sourced from PubChem (CID 7069213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).