S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate

C10H19NO3S — CID 53348755

IUPACS-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate
SMILESCC[C@@H](O)[C@@H](C)C(=O)SCCNC(C)=O
InChIInChI=1S/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/t7-,9-/m1/s1
InChIKeyOFOFOJMLEBUWJQ-VXNVDRBHSA-N
MW233.33 g/mol
LogP0.79
Rot. Bonds6

About S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate

S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate (PubChem CID 53348755) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate
PubChem CID53348755
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC NameS-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate
SMILESCC[C@@H](O)[C@@H](C)C(=O)SCCNC(C)=O
InChIInChI=1S/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/t7-,9-/m1/s1
InChIKeyOFOFOJMLEBUWJQ-VXNVDRBHSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate?
The IUPAC name of S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate (CID 53348755) is S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate?
The canonical SMILES for S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate is CC[C@@H](O)[C@@H](C)C(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate?
The InChIKey is OFOFOJMLEBUWJQ-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/t7-,9-/m1/s1.
What are the key properties of S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate?
S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate has a molecular weight of 233.33 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) (2R,3R)-3-hydroxy-2-methylpentanethioate is sourced from PubChem (CID 53348755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).