methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate

C17H21NO7S — CID 71459403

IUPACmethyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](N)CSC(=O)CCc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C17H21NO7S/c1-10(19)24-14-6-4-12(8-15(14)25-11(2)20)5-7-16(21)26-9-13(18)17(22)23-3/h4,6,8,13H,5,7,9,18H2,1-3H3/t13-/m0/s1
InChIKeyCQJGKVLRSURQQC-ZDUSSCGKSA-N
MW383.42 g/mol
LogP1.23
Rot. Bonds8

About methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate

methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate (PubChem CID 71459403) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate
PubChem CID71459403
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Namemethyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](N)CSC(=O)CCc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C17H21NO7S/c1-10(19)24-14-6-4-12(8-15(14)25-11(2)20)5-7-16(21)26-9-13(18)17(22)23-3/h4,6,8,13H,5,7,9,18H2,1-3H3/t13-/m0/s1
InChIKeyCQJGKVLRSURQQC-ZDUSSCGKSA-N
XLogP1.23
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate (CID 71459403) is methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate is COC(=O)[C@@H](N)CSC(=O)CCc1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate?
The InChIKey is CQJGKVLRSURQQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO7S/c1-10(19)24-14-6-4-12(8-15(14)25-11(2)20)5-7-16(21)26-9-13(18)17(22)23-3/h4,6,8,13H,5,7,9,18H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate?
methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate has a molecular weight of 383.42 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate is sourced from PubChem (CID 71459403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).