3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid

C30H32N2O7S — CID 118170637

About 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid

3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid (PubChem CID 118170637) has the molecular formula C30H32N2O7S and a molecular weight of 564.66 g/mol. Its IUPAC name is 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid
• PubChem CID: 118170637
• Molecular Formula: C30H32N2O7S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.19
• IUPAC Name: 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid
• SMILES: CCN1C(=O)c2ccc(C(CC(=O)O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5S4(O)O)c3)cc2C1=O
• InChI: InChI=1S/C30H32N2O7S/c1-4-32-29(35)23-12-11-21(14-25(23)30(32)36)24(15-28(33)34)20-10-9-18(2)22(13-20)17-31-16-19(3)39-26-7-5-6-8-27(26)40(31,37)38/h5-14,19,24,37-38H,4,15-17H2,1-3H3,(H,33,34)/t19-,24?/m1/s1
• InChIKey: NUDMJVZXKWYIFT-PHSANKKPSA-N
• XLogP: 5.53
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid?

The IUPAC name of 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid (CID 118170637) is 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid.

What is the SMILES notation for 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid?

The canonical SMILES for 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid is CCN1C(=O)c2ccc(C(CC(=O)O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5S4(O)O)c3)cc2C1=O.

What is the InChIKey of 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid?

The InChIKey is NUDMJVZXKWYIFT-PHSANKKPSA-N. The full InChI is InChI=1S/C30H32N2O7S/c1-4-32-29(35)23-12-11-21(14-25(23)30(32)36)24(15-28(33)34)20-10-9-18(2)22(13-20)17-31-16-19(3)39-26-7-5-6-8-27(26)40(31,37)38/h5-14,19,24,37-38H,4,15-17H2,1-3H3,(H,33,34)/t19-,24?/m1/s1.

What are the key properties of 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid?

3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid has a molecular weight of 564.66 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid is sourced from PubChem (CID 118170637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).