3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid

C6H10N2O4S — CID 139245342

IUPAC3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid
SMILESCC(=O)NC(C(N)=O)C(S)C(=O)O
InChIInChI=1S/C6H10N2O4S/c1-2(9)8-3(5(7)10)4(13)6(11)12/h3-4,13H,1H3,(H2,7,10)(H,8,9)(H,11,12)
InChIKeyRNGTWIFLMRVKCV-UHFFFAOYSA-N
MW206.22 g/mol
LogP-1.64
Rot. Bonds4

About 3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid

3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid (PubChem CID 139245342) has the molecular formula C6H10N2O4S and a molecular weight of 206.22 g/mol. Its IUPAC name is 3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid
PubChem CID139245342
Molecular FormulaC6H10N2O4S
Molecular Weight206.22 g/mol
Exact Mass206.04
IUPAC Name3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid
SMILESCC(=O)NC(C(N)=O)C(S)C(=O)O
InChIInChI=1S/C6H10N2O4S/c1-2(9)8-3(5(7)10)4(13)6(11)12/h3-4,13H,1H3,(H2,7,10)(H,8,9)(H,11,12)
InChIKeyRNGTWIFLMRVKCV-UHFFFAOYSA-N
XLogP-1.64
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid?
The IUPAC name of 3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid (CID 139245342) is 3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid.
What is the SMILES notation for 3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid?
The canonical SMILES for 3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid is CC(=O)NC(C(N)=O)C(S)C(=O)O.
What is the InChIKey of 3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid?
The InChIKey is RNGTWIFLMRVKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S/c1-2(9)8-3(5(7)10)4(13)6(11)12/h3-4,13H,1H3,(H2,7,10)(H,8,9)(H,11,12).
What are the key properties of 3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid?
3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid has a molecular weight of 206.22 g/mol, XLogP of -1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid is sourced from PubChem (CID 139245342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).