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

C13H16NNaO6 — CID 23691724

IUPACsodium 4-[[(2S,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.[Na+]
InChIInChI=1S/C13H17NO6.Na/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);/q;+1/p-1/t6-,9+,10-,11-,12-;/m0./s1
InChIKeyAWBWOLJSUHOYLE-OOZXIQEGSA-M
MW305.26 g/mol
LogP-4.71
Rot. Bonds3

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

sodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate (PubChem CID 23691724) has the molecular formula C13H16NNaO6 and a molecular weight of 305.26 g/mol. Its IUPAC name is sodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate.

Molecular Properties

Compound Namesodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
PubChem CID23691724
Molecular FormulaC13H16NNaO6
Molecular Weight305.26 g/mol
Exact Mass305.09
IUPAC Namesodium 4-[[(2S,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.[Na+]
InChIInChI=1S/C13H17NO6.Na/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);/q;+1/p-1/t6-,9+,10-,11-,12-;/m0./s1
InChIKeyAWBWOLJSUHOYLE-OOZXIQEGSA-M
XLogP-4.71
TPSA122.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 5-4.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
The IUPAC name of sodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate (CID 23691724) is sodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate.
What is the SMILES notation for sodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
The canonical SMILES for sodium 4-[[(2S,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.[Na+].
What is the InChIKey of sodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
The InChIKey is AWBWOLJSUHOYLE-OOZXIQEGSA-M. The full InChI is InChI=1S/C13H17NO6.Na/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);/q;+1/p-1/t6-,9+,10-,11-,12-;/m0./s1.
What are the key properties of sodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate?
sodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate has a molecular weight of 305.26 g/mol, XLogP of -4.71, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate is sourced from PubChem (CID 23691724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).