(2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate

C16H22N2O14-4 — CID 167558156

About (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate

(2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate (PubChem CID 167558156) has the molecular formula C16H22N2O14-4 and a molecular weight of 466.35 g/mol. Its IUPAC name is (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate.

Molecular Properties

• Compound Name: (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate
• PubChem CID: 167558156
• Molecular Formula: C16H22N2O14-4
• Molecular Weight: 466.35 g/mol
• Exact Mass: 466.11
• IUPAC Name: (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate
• SMILES: CC(=O)C(=O)[O-].C[C@H](N)C(=O)[O-].N[C@@H](CCC(=O)O)C(=O)[O-].O=C(O)CCC(=O)C(=O)[O-]
• InChI: InChI=1S/C5H9NO4.C5H6O5.C3H7NO2.C3H4O3/c2*6-3(5(9)10)1-2-4(7)8;2*1-2(4)3(5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10);2H,4H2,1H3,(H,5,6);1H3,(H,5,6)/p-4/t3-;;2-;/m0.0./s1
• InChIKey: DHEBENPSVIHMDR-JHONYJGRSA-J
• XLogP: -7.49
• TPSA: 321.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.35
LogP ≤ 5	-7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate?

The IUPAC name of (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate (CID 167558156) is (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate.

What is the SMILES notation for (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate?

The canonical SMILES for (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate is CC(=O)C(=O)[O-].C[C@H](N)C(=O)[O-].N[C@@H](CCC(=O)O)C(=O)[O-].O=C(O)CCC(=O)C(=O)[O-].

What is the InChIKey of (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate?

The InChIKey is DHEBENPSVIHMDR-JHONYJGRSA-J. The full InChI is InChI=1S/C5H9NO4.C5H6O5.C3H7NO2.C3H4O3/c2*6-3(5(9)10)1-2-4(7)8;2*1-2(4)3(5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10);2H,4H2,1H3,(H,5,6);1H3,(H,5,6)/p-4/t3-;;2-;/m0.0./s1.

What are the key properties of (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate?

(2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate has a molecular weight of 466.35 g/mol, XLogP of -7.49, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-hydroxy-5-oxopentanoate;(2S)-2-aminopropanoate;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate is sourced from PubChem (CID 167558156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).