4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid

C7H12N2O4S — CID 139245341

IUPAC4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid
SMILESCC(=O)NC(C(N)=O)C(S)CC(=O)O
InChIInChI=1S/C7H12N2O4S/c1-3(10)9-6(7(8)13)4(14)2-5(11)12/h4,6,14H,2H2,1H3,(H2,8,13)(H,9,10)(H,11,12)
InChIKeyACMODTCAIYQDKI-UHFFFAOYSA-N
MW220.25 g/mol
LogP-1.25
Rot. Bonds5

About 4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid

4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid (PubChem CID 139245341) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid.

Molecular Properties

Compound Name4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid
PubChem CID139245341
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid
SMILESCC(=O)NC(C(N)=O)C(S)CC(=O)O
InChIInChI=1S/C7H12N2O4S/c1-3(10)9-6(7(8)13)4(14)2-5(11)12/h4,6,14H,2H2,1H3,(H2,8,13)(H,9,10)(H,11,12)
InChIKeyACMODTCAIYQDKI-UHFFFAOYSA-N
XLogP-1.25
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.25
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 4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid?
The IUPAC name of 4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid (CID 139245341) is 4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid.
What is the SMILES notation for 4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid?
The canonical SMILES for 4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid is CC(=O)NC(C(N)=O)C(S)CC(=O)O.
What is the InChIKey of 4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid?
The InChIKey is ACMODTCAIYQDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-3(10)9-6(7(8)13)4(14)2-5(11)12/h4,6,14H,2H2,1H3,(H2,8,13)(H,9,10)(H,11,12).
What are the key properties of 4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid?
4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid has a molecular weight of 220.25 g/mol, XLogP of -1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid is sourced from PubChem (CID 139245341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).