ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate

C35H45N3O7S — CID 166061861

About ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate

ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 166061861) has the molecular formula C35H45N3O7S and a molecular weight of 651.83 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
• PubChem CID: 166061861
• Molecular Formula: C35H45N3O7S
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.30
• IUPAC Name: ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2CC=C(OCc3ccccc3)OS2(=O)=O)c1)c1ccc(NCC[C@@H](C)CO)c(N)c1C
• InChI: InChI=1S/C35H45N3O7S/c1-5-43-33(40)20-31(30-13-14-32(35(36)26(30)4)37-17-15-24(2)22-39)28-12-11-25(3)29(19-28)21-38-18-16-34(45-46(38,41)42)44-23-27-9-7-6-8-10-27/h6-14,16,19,24,31,37,39H,5,15,17-18,20-23,36H2,1-4H3/t24-,31?/m1/s1
• InChIKey: VXFYOPBFHHMTEN-LZDHLTRGSA-N
• XLogP: 5.54
• TPSA: 140.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (CID 166061861) is ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2CC=C(OCc3ccccc3)OS2(=O)=O)c1)c1ccc(NCC[C@@H](C)CO)c(N)c1C.

What is the InChIKey of ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The InChIKey is VXFYOPBFHHMTEN-LZDHLTRGSA-N. The full InChI is InChI=1S/C35H45N3O7S/c1-5-43-33(40)20-31(30-13-14-32(35(36)26(30)4)37-17-15-24(2)22-39)28-12-11-25(3)29(19-28)21-38-18-16-34(45-46(38,41)42)44-23-27-9-7-6-8-10-27/h6-14,16,19,24,31,37,39H,5,15,17-18,20-23,36H2,1-4H3/t24-,31?/m1/s1.

What are the key properties of ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 651.83 g/mol, XLogP of 5.54, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 166061861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).