4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C26H27NO5S — CID 6680630

IUPAC4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESC[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(N)c2)O[C@@H]1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H27NO5S/c1-16-23(15-33-22-11-9-19(10-12-22)25(29)30)31-26(20-3-2-4-21(27)13-20)32-24(16)18-7-5-17(14-28)6-8-18/h2-13,16,23-24,26,28H,14-15,27H2,1H3,(H,29,30)/t16-,23+,24?,26?/m0/s1
InChIKeyPLBNMMKFEFCBMY-BNWBJFTLSA-N
MW465.57 g/mol
LogP5.04
Rot. Bonds7

About 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6680630) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6680630
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESC[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(N)c2)O[C@@H]1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H27NO5S/c1-16-23(15-33-22-11-9-19(10-12-22)25(29)30)31-26(20-3-2-4-21(27)13-20)32-24(16)18-7-5-17(14-28)6-8-18/h2-13,16,23-24,26,28H,14-15,27H2,1H3,(H,29,30)/t16-,23+,24?,26?/m0/s1
InChIKeyPLBNMMKFEFCBMY-BNWBJFTLSA-N
XLogP5.04
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2R,4R,5S,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690498
4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690587
4-[[(4S,5R,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6680620
4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4131449
4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4201614
4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690529
4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3527020
4-[[2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3675231
4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690504
4-[[(2R,4R,5S,6S)-2-[3-[3-[(4-carboxybutanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690589
4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684755
4-[[(2R,4R,5S,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6705743

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6680630) is 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(N)c2)O[C@@H]1CSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is PLBNMMKFEFCBMY-BNWBJFTLSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-16-23(15-33-22-11-9-19(10-12-22)25(29)30)31-26(20-3-2-4-21(27)13-20)32-24(16)18-7-5-17(14-28)6-8-18/h2-13,16,23-24,26,28H,14-15,27H2,1H3,(H,29,30)/t16-,23+,24?,26?/m0/s1.
What are the key properties of 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 465.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6680630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).