methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate

C16H19NO7S — CID 71461164

IUPACmethyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate
SMILESCOC(=O)[C@@H](N)CSC(=O)C(Cc1ccc2c(c1)OCO2)OC(C)=O
InChIInChI=1S/C16H19NO7S/c1-9(18)24-14(16(20)25-7-11(17)15(19)21-2)6-10-3-4-12-13(5-10)23-8-22-12/h3-5,11,14H,6-8,17H2,1-2H3/t11-,14?/m0/s1
InChIKeyPRBQZEFYNIYZPQ-ZSOXZCCMSA-N
MW369.40 g/mol
LogP0.65
Rot. Bonds7

About methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate

methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate (PubChem CID 71461164) has the molecular formula C16H19NO7S and a molecular weight of 369.40 g/mol. Its IUPAC name is methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate
PubChem CID71461164
Molecular FormulaC16H19NO7S
Molecular Weight369.40 g/mol
Exact Mass369.09
IUPAC Namemethyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate
SMILESCOC(=O)[C@@H](N)CSC(=O)C(Cc1ccc2c(c1)OCO2)OC(C)=O
InChIInChI=1S/C16H19NO7S/c1-9(18)24-14(16(20)25-7-11(17)15(19)21-2)6-10-3-4-12-13(5-10)23-8-22-12/h3-5,11,14H,6-8,17H2,1-2H3/t11-,14?/m0/s1
InChIKeyPRBQZEFYNIYZPQ-ZSOXZCCMSA-N
XLogP0.65
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate?
The IUPAC name of methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate (CID 71461164) is methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate.
What is the SMILES notation for methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate?
The canonical SMILES for methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate is COC(=O)[C@@H](N)CSC(=O)C(Cc1ccc2c(c1)OCO2)OC(C)=O.
What is the InChIKey of methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate?
The InChIKey is PRBQZEFYNIYZPQ-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H19NO7S/c1-9(18)24-14(16(20)25-7-11(17)15(19)21-2)6-10-3-4-12-13(5-10)23-8-22-12/h3-5,11,14H,6-8,17H2,1-2H3/t11-,14?/m0/s1.
What are the key properties of methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate?
methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate has a molecular weight of 369.40 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[2-acetyloxy-3-(1,3-benzodioxol-5-yl)propanoyl]sulfanyl-2-aminopropanoate is sourced from PubChem (CID 71461164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).