methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate

C14H23ClN2O6S — CID 143425378

IUPACmethyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)C(CSCC1(CO)NC(=O)C(CCCl)C1O)NC(C)=O
InChIInChI=1S/C14H23ClN2O6S/c1-8(19)16-10(13(22)23-2)5-24-7-14(6-18)11(20)9(3-4-15)12(21)17-14/h9-11,18,20H,3-7H2,1-2H3,(H,16,19)(H,17,21)
InChIKeyUAIPJFVAJHSFTR-UHFFFAOYSA-N
MW382.87 g/mol
LogP-1.14
Rot. Bonds9

About methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate

methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate (PubChem CID 143425378) has the molecular formula C14H23ClN2O6S and a molecular weight of 382.87 g/mol. Its IUPAC name is methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate
PubChem CID143425378
Molecular FormulaC14H23ClN2O6S
Molecular Weight382.87 g/mol
Exact Mass382.10
IUPAC Namemethyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)C(CSCC1(CO)NC(=O)C(CCCl)C1O)NC(C)=O
InChIInChI=1S/C14H23ClN2O6S/c1-8(19)16-10(13(22)23-2)5-24-7-14(6-18)11(20)9(3-4-15)12(21)17-14/h9-11,18,20H,3-7H2,1-2H3,(H,16,19)(H,17,21)
InChIKeyUAIPJFVAJHSFTR-UHFFFAOYSA-N
XLogP-1.14
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate (CID 143425378) is methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate is COC(=O)C(CSCC1(CO)NC(=O)C(CCCl)C1O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate?
The InChIKey is UAIPJFVAJHSFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O6S/c1-8(19)16-10(13(22)23-2)5-24-7-14(6-18)11(20)9(3-4-15)12(21)17-14/h9-11,18,20H,3-7H2,1-2H3,(H,16,19)(H,17,21).
What are the key properties of methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate?
methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate has a molecular weight of 382.87 g/mol, XLogP of -1.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[[4-(2-chloroethyl)-3-hydroxy-2-(hydroxymethyl)-5-oxopyrrolidin-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 143425378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).