4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C29H28N2O6S2 — CID 6696654

About 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6696654) has the molecular formula C29H28N2O6S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6696654
• Molecular Formula: C29H28N2O6S2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.14
• IUPAC Name: 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3nc4ccccc4s3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C29H28N2O6S2/c32-16-18-8-10-19(11-9-18)24-15-22(17-38-29-31-23-6-1-2-7-25(23)39-29)36-28(37-24)20-4-3-5-21(14-20)30-26(33)12-13-27(34)35/h1-11,14,22,24,28,32H,12-13,15-17H2,(H,30,33)(H,34,35)/t22-,24+,28+/m0/s1
• InChIKey: HFVXFSOCFMFWQM-ZQIDGUAPSA-N
• XLogP: 5.93
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6696654) is 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3nc4ccccc4s3)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The InChIKey is HFVXFSOCFMFWQM-ZQIDGUAPSA-N. The full InChI is InChI=1S/C29H28N2O6S2/c32-16-18-8-10-19(11-9-18)24-15-22(17-38-29-31-23-6-1-2-7-25(23)39-29)36-28(37-24)20-4-3-5-21(14-20)30-26(33)12-13-27(34)35/h1-11,14,22,24,28,32H,12-13,15-17H2,(H,30,33)(H,34,35)/t22-,24+,28+/m0/s1.

What are the key properties of 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 564.69 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6696654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).