2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C27H27NO6S — CID 6706783

IUPAC2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C27H27NO6S/c1-17(30)28-21-12-10-20(11-13-21)27-33-22(16-35-25-5-3-2-4-23(25)26(31)32)14-24(34-27)19-8-6-18(15-29)7-9-19/h2-13,22,24,27,29H,14-16H2,1H3,(H,28,30)(H,31,32)/t22-,24+,27+/m0/s1
InChIKeyLQFMLNVGGDBNQH-CAKYRVLISA-N
MW493.58 g/mol
LogP5.17
Rot. Bonds8

About 2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6706783) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6706783
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C27H27NO6S/c1-17(30)28-21-12-10-20(11-13-21)27-33-22(16-35-25-5-3-2-4-23(25)26(31)32)14-24(34-27)19-8-6-18(15-29)7-9-19/h2-13,22,24,27,29H,14-16H2,1H3,(H,28,30)(H,31,32)/t22-,24+,27+/m0/s1
InChIKeyLQFMLNVGGDBNQH-CAKYRVLISA-N
XLogP5.17
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R,4R,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6707842
2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677813
2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6707839
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5216279
2-[[(2S,4S,6R)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696020
2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696059
N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702289
2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696010
N-[4-[[(2R,4R,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6707989
2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701488
2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701542
2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696052

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6706783) is 2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is LQFMLNVGGDBNQH-CAKYRVLISA-N. The full InChI is InChI=1S/C27H27NO6S/c1-17(30)28-21-12-10-20(11-13-21)27-33-22(16-35-25-5-3-2-4-23(25)26(31)32)14-24(34-27)19-8-6-18(15-29)7-9-19/h2-13,22,24,27,29H,14-16H2,1H3,(H,28,30)(H,31,32)/t22-,24+,27+/m0/s1.
What are the key properties of 2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 493.58 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6706783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).