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

C31H33NO8S — CID 6704603

IUPAC2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)O[C@@H](C)C(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccccc3C(=O)O)O2)cc1
InChIInChI=1S/C31H33NO8S/c1-18-26(17-41-27-7-5-4-6-25(27)30(36)37)39-31(40-28(18)22-10-8-21(16-33)9-11-22)23-12-14-24(15-13-23)32-29(35)19(2)38-20(3)34/h4-15,18-19,26,28,31,33H,16-17H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,26+,28?,31+/m0/s1
InChIKeyWETIAGOIPVTKDK-QBHGOQHMSA-N
MW579.67 g/mol
LogP5.35
Rot. Bonds10

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

2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6704603) has the molecular formula C31H33NO8S and a molecular weight of 579.67 g/mol. Its IUPAC name is 2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6704603
Molecular FormulaC31H33NO8S
Molecular Weight579.67 g/mol
Exact Mass579.19
IUPAC Name2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)O[C@@H](C)C(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccccc3C(=O)O)O2)cc1
InChIInChI=1S/C31H33NO8S/c1-18-26(17-41-27-7-5-4-6-25(27)30(36)37)39-31(40-28(18)22-10-8-21(16-33)9-11-22)23-12-14-24(15-13-23)32-29(35)19(2)38-20(3)34/h4-15,18-19,26,28,31,33H,16-17H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,26+,28?,31+/m0/s1
InChIKeyWETIAGOIPVTKDK-QBHGOQHMSA-N
XLogP5.35
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(2S)-1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6705263
[(2S)-1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6705285
[(2S)-1-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6704317
[1-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 3443597
[1-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 3477238
2-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6705708
2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684713
[(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6688189
[(2S)-1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6705197
[(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6680247
[(2S)-1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6705109
[1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 4205332

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6704603) is 2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)O[C@@H](C)C(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccccc3C(=O)O)O2)cc1.
What is the InChIKey of 2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is WETIAGOIPVTKDK-QBHGOQHMSA-N. The full InChI is InChI=1S/C31H33NO8S/c1-18-26(17-41-27-7-5-4-6-25(27)30(36)37)39-31(40-28(18)22-10-8-21(16-33)9-11-22)23-12-14-24(15-13-23)32-29(35)19(2)38-20(3)34/h4-15,18-19,26,28,31,33H,16-17H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,26+,28?,31+/m0/s1.
What are the key properties of 2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 579.67 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6704603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).