4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid

C15H19NO7 — CID 57228116

IUPAC4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
SMILESCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO7/c1-7(18)16-11-13(20)12(19)10(6-17)23-14(11)8-2-4-9(5-3-8)15(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10-,11+,12-,13-,14+/m1/s1
InChIKeyTUNSJVMCUCYJDY-ITGHMWBKSA-N
MW325.32 g/mol
LogP-0.96
Rot. Bonds4

About 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid

4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid (PubChem CID 57228116) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
PubChem CID57228116
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
SMILESCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO7/c1-7(18)16-11-13(20)12(19)10(6-17)23-14(11)8-2-4-9(5-3-8)15(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10-,11+,12-,13-,14+/m1/s1
InChIKeyTUNSJVMCUCYJDY-ITGHMWBKSA-N
XLogP-0.96
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid with MolForge

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Related Compounds

3-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 56973897
4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 174012693
2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 54266580
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid (CID 57228116) is 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid is CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The InChIKey is TUNSJVMCUCYJDY-ITGHMWBKSA-N. The full InChI is InChI=1S/C15H19NO7/c1-7(18)16-11-13(20)12(19)10(6-17)23-14(11)8-2-4-9(5-3-8)15(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of -0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid is sourced from PubChem (CID 57228116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).