(2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid

C9H15NO4S2 — CID 3066266

IUPAC(2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)O)C(C)(C)SSC(C)=O
InChIInChI=1S/C9H15NO4S2/c1-5(11)10-7(8(13)14)9(3,4)16-15-6(2)12/h7H,1-4H3,(H,10,11)(H,13,14)/t7-/m1/s1
InChIKeyGSMAUKTVMNVPNQ-SSDOTTSWSA-N
MW265.36 g/mol
LogP1.28
Rot. Bonds5

About (2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid

(2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid (PubChem CID 3066266) has the molecular formula C9H15NO4S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid
PubChem CID3066266
Molecular FormulaC9H15NO4S2
Molecular Weight265.36 g/mol
Exact Mass265.04
IUPAC Name(2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)O)C(C)(C)SSC(C)=O
InChIInChI=1S/C9H15NO4S2/c1-5(11)10-7(8(13)14)9(3,4)16-15-6(2)12/h7H,1-4H3,(H,10,11)(H,13,14)/t7-/m1/s1
InChIKeyGSMAUKTVMNVPNQ-SSDOTTSWSA-N
XLogP1.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid (CID 3066266) is (2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid is CC(=O)N[C@H](C(=O)O)C(C)(C)SSC(C)=O.
What is the InChIKey of (2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid?
The InChIKey is GSMAUKTVMNVPNQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO4S2/c1-5(11)10-7(8(13)14)9(3,4)16-15-6(2)12/h7H,1-4H3,(H,10,11)(H,13,14)/t7-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid?
(2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid has a molecular weight of 265.36 g/mol, XLogP of 1.28, 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-(acetyldisulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 3066266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).