(2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate

C25H28N2O9 — CID 159699809

About (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate

(2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate (PubChem CID 159699809) has the molecular formula C25H28N2O9 and a molecular weight of 500.50 g/mol. Its IUPAC name is (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate.

Molecular Properties

• Compound Name: (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
• PubChem CID: 159699809
• Molecular Formula: C25H28N2O9
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.18
• IUPAC Name: (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
• SMILES: N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O.O=C(CCC1NC(=O)OC1=O)OCc1ccccc1
• InChI: InChI=1S/C13H13NO5.C12H15NO4/c15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10;13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17);1-5,10H,6-8,13H2,(H,15,16)/t;10-/m.0/s1
• InChIKey: MXLZCGPMDDYKPO-CICJTZRQSA-N
• XLogP: 2.07
• TPSA: 171.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate?

The IUPAC name of (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate (CID 159699809) is (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate.

What is the SMILES notation for (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate?

The canonical SMILES for (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate is N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O.O=C(CCC1NC(=O)OC1=O)OCc1ccccc1.

What is the InChIKey of (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate?

The InChIKey is MXLZCGPMDDYKPO-CICJTZRQSA-N. The full InChI is InChI=1S/C13H13NO5.C12H15NO4/c15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10;13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17);1-5,10H,6-8,13H2,(H,15,16)/t;10-/m.0/s1.

What are the key properties of (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate?

(2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate has a molecular weight of 500.50 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate is sourced from PubChem (CID 159699809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).