(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid

C12H21N3O7S — CID 87864683

About (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid

(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid (PubChem CID 87864683) has the molecular formula C12H21N3O7S and a molecular weight of 351.38 g/mol. Its IUPAC name is (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
• PubChem CID: 87864683
• Molecular Formula: C12H21N3O7S
• Molecular Weight: 351.38 g/mol
• Exact Mass: 351.11
• IUPAC Name: (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
• SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)O.CC(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C7H12N2O4.C5H9NO3S/c1-4(10)9-5(7(12)13)2-3-6(8)11;1-3(7)6-4(2-10)5(8)9/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t5-;4-/m00/s1
• InChIKey: OCAJZLXBZFEQHD-VDQHJUMDSA-N
• XLogP: -1.65
• TPSA: 175.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.38
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid?

The IUPAC name of (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid (CID 87864683) is (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid.

What is the SMILES notation for (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid?

The canonical SMILES for (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)O.CC(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid?

The InChIKey is OCAJZLXBZFEQHD-VDQHJUMDSA-N. The full InChI is InChI=1S/C7H12N2O4.C5H9NO3S/c1-4(10)9-5(7(12)13)2-3-6(8)11;1-3(7)6-4(2-10)5(8)9/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t5-;4-/m00/s1.

What are the key properties of (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid?

(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid has a molecular weight of 351.38 g/mol, XLogP of -1.65, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid is sourced from PubChem (CID 87864683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).