ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate

C29H38N4O8S — CID 166061813

IUPACethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c([C@@H](C)N2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCOCCCO)c1C
InChIInChI=1S/C29H38N4O8S/c1-5-40-28(36)18-25(23-9-10-26-29(20(23)3)30-31-32(26)13-16-39-15-6-14-34)22-8-7-19(2)24(17-22)21(4)33-12-11-27(35)41-42(33,37)38/h7-11,17,21,25,34-35H,5-6,12-16,18H2,1-4H3/t21-,25?/m1/s1
InChIKeyDPVVHSKBAXUMKI-JGKWMGOWSA-N
MW602.71 g/mol
LogP3.57
Rot. Bonds13

About ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate

ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate (PubChem CID 166061813) has the molecular formula C29H38N4O8S and a molecular weight of 602.71 g/mol. Its IUPAC name is ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate
PubChem CID166061813
Molecular FormulaC29H38N4O8S
Molecular Weight602.71 g/mol
Exact Mass602.24
IUPAC Nameethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c([C@@H](C)N2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCOCCCO)c1C
InChIInChI=1S/C29H38N4O8S/c1-5-40-28(36)18-25(23-9-10-26-29(20(23)3)30-31-32(26)13-16-39-15-6-14-34)22-8-7-19(2)24(17-22)21(4)33-12-11-27(35)41-42(33,37)38/h7-11,17,21,25,34-35H,5-6,12-16,18H2,1-4H3/t21-,25?/m1/s1
InChIKeyDPVVHSKBAXUMKI-JGKWMGOWSA-N
XLogP3.57
TPSA153.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate (CID 166061813) is ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(C)c([C@@H](C)N2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCOCCCO)c1C.
What is the InChIKey of ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate?
The InChIKey is DPVVHSKBAXUMKI-JGKWMGOWSA-N. The full InChI is InChI=1S/C29H38N4O8S/c1-5-40-28(36)18-25(23-9-10-26-29(20(23)3)30-31-32(26)13-16-39-15-6-14-34)22-8-7-19(2)24(17-22)21(4)33-12-11-27(35)41-42(33,37)38/h7-11,17,21,25,34-35H,5-6,12-16,18H2,1-4H3/t21-,25?/m1/s1.
What are the key properties of ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate?
ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate has a molecular weight of 602.71 g/mol, XLogP of 3.57, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 166061813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).