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

C29H29NO8S — CID 6701488

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

2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6701488) has the molecular formula C29H29NO8S and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6701488
• Molecular Formula: C29H29NO8S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)CCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ccccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C29H29NO8S/c31-16-18-8-10-19(11-9-18)24-15-22(17-39-25-7-2-1-6-23(25)28(35)36)37-29(38-24)20-4-3-5-21(14-20)30-26(32)12-13-27(33)34/h1-11,14,22,24,29,31H,12-13,15-17H2,(H,30,32)(H,33,34)(H,35,36)/t22-,24+,29+/m1/s1
• InChIKey: CUWBCLJCDXVCRR-VTYUZOFQSA-N
• XLogP: 5.02
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6701488) is 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)CCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ccccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is CUWBCLJCDXVCRR-VTYUZOFQSA-N. The full InChI is InChI=1S/C29H29NO8S/c31-16-18-8-10-19(11-9-18)24-15-22(17-39-25-7-2-1-6-23(25)28(35)36)37-29(38-24)20-4-3-5-21(14-20)30-26(32)12-13-27(33)34/h1-11,14,22,24,29,31H,12-13,15-17H2,(H,30,32)(H,33,34)(H,35,36)/t22-,24+,29+/m1/s1.

What are the key properties of 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 551.62 g/mol, XLogP of 5.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6701488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).