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

C13H17NO6 — CID 124723583

IUPAC4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
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)/t6-,9+,10-,11+,12-/m0/s1
InChIKeyWOQRPBXJCRJRBC-CAXGQTPXSA-N
MW283.28 g/mol
LogP-0.38
Rot. Bonds3

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

4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid (PubChem CID 124723583) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
PubChem CID124723583
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
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)/t6-,9+,10-,11+,12-/m0/s1
InChIKeyWOQRPBXJCRJRBC-CAXGQTPXSA-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 4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 7098130
4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7069213
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
2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 51412271
(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
4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 7291295
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
2-nitro-4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7124209
(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol
CID 14210217
N'-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pyridine-4-carbohydrazide
CID 124582478

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid (CID 124723583) is 4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid 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-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
The InChIKey is WOQRPBXJCRJRBC-CAXGQTPXSA-N. 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)/t6-,9+,10-,11+,12-/m0/s1.
What are the key properties of 4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
4-[[(2S,3R,4S,5S,6S)-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 4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid is sourced from PubChem (CID 124723583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).