2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid

C26H50N4O11S4 — CID 158474519

IUPAC2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)S.CC(C)(S)C(N)C(=O)O.CC(C)(S)C(NC=O)C(=O)O.CCC(C)(S)C(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO3S.C7H13NO3S.C6H11NO3S.C5H11NO2S/c1-4-8(3,13)6(7(11)12)9-5(2)10;1-4(9)8-5(6(10)11)7(2,3)12;1-6(2,11)4(5(9)10)7-3-8;1-5(2,9)3(6)4(7)8/h6,13H,4H2,1-3H3,(H,9,10)(H,11,12);5,12H,1-3H3,(H,8,9)(H,10,11);3-4,11H,1-2H3,(H,7,8)(H,9,10);3,9H,6H2,1-2H3,(H,7,8)
InChIKeyHGTPZBLWMHCUGI-UHFFFAOYSA-N
MW722.97 g/mol
LogP0.96
Rot. Bonds13

About 2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid

2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid (PubChem CID 158474519) has the molecular formula C26H50N4O11S4 and a molecular weight of 722.97 g/mol. Its IUPAC name is 2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid
PubChem CID158474519
Molecular FormulaC26H50N4O11S4
Molecular Weight722.97 g/mol
Exact Mass722.24
IUPAC Name2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)S.CC(C)(S)C(N)C(=O)O.CC(C)(S)C(NC=O)C(=O)O.CCC(C)(S)C(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO3S.C7H13NO3S.C6H11NO3S.C5H11NO2S/c1-4-8(3,13)6(7(11)12)9-5(2)10;1-4(9)8-5(6(10)11)7(2,3)12;1-6(2,11)4(5(9)10)7-3-8;1-5(2,9)3(6)4(7)8/h6,13H,4H2,1-3H3,(H,9,10)(H,11,12);5,12H,1-3H3,(H,8,9)(H,10,11);3-4,11H,1-2H3,(H,7,8)(H,9,10);3,9H,6H2,1-2H3,(H,7,8)
InChIKeyHGTPZBLWMHCUGI-UHFFFAOYSA-N
XLogP0.96
TPSA262.52 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 50.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid (CID 158474519) is 2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid is CC(=O)NC(C(=O)O)C(C)(C)S.CC(C)(S)C(N)C(=O)O.CC(C)(S)C(NC=O)C(=O)O.CCC(C)(S)C(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is HGTPZBLWMHCUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S.C7H13NO3S.C6H11NO3S.C5H11NO2S/c1-4-8(3,13)6(7(11)12)9-5(2)10;1-4(9)8-5(6(10)11)7(2,3)12;1-6(2,11)4(5(9)10)7-3-8;1-5(2,9)3(6)4(7)8/h6,13H,4H2,1-3H3,(H,9,10)(H,11,12);5,12H,1-3H3,(H,8,9)(H,10,11);3-4,11H,1-2H3,(H,7,8)(H,9,10);3,9H,6H2,1-2H3,(H,7,8).
What are the key properties of 2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid?
2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 722.97 g/mol, XLogP of 0.96, 13 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methyl-3-sulfanylbutanoic acid;2-acetamido-3-methyl-3-sulfanylpentanoic acid;2-amino-3-methyl-3-sulfanylbutanoic acid;2-formamido-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 158474519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).