(2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid

C8H13NO5S — CID 54221774

IUPAC(2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid
SMILESCCOC(=O)SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-3-14-8(13)15-4-6(7(11)12)9-5(2)10/h6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyQDCAANAZWYJSMB-LURJTMIESA-N
MW235.26 g/mol
LogP0.47
Rot. Bonds5

About (2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid

(2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid (PubChem CID 54221774) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is (2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid
PubChem CID54221774
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name(2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid
SMILESCCOC(=O)SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-3-14-8(13)15-4-6(7(11)12)9-5(2)10/h6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyQDCAANAZWYJSMB-LURJTMIESA-N
XLogP0.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid (CID 54221774) is (2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid is CCOC(=O)SC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid?
The InChIKey is QDCAANAZWYJSMB-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO5S/c1-3-14-8(13)15-4-6(7(11)12)9-5(2)10/h6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid?
(2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid has a molecular weight of 235.26 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-ethoxycarbonylsulfanylpropanoic acid is sourced from PubChem (CID 54221774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).