(2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid

C12H18N4O12 — CID 11235239

About (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid

(2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid (PubChem CID 11235239) has the molecular formula C12H18N4O12 and a molecular weight of 410.29 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid
• PubChem CID: 11235239
• Molecular Formula: C12H18N4O12
• Molecular Weight: 410.29 g/mol
• Exact Mass: 410.09
• IUPAC Name: (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid
• SMILES: CC(=O)C(=O)NC(COC(=O)CC[C@H](N)C(=O)O)(CO[N+](=O)[O-])CO[N+](=O)[O-]
• InChI: InChI=1S/C12H18N4O12/c1-7(17)10(19)14-12(5-27-15(22)23,6-28-16(24)25)4-26-9(18)3-2-8(13)11(20)21/h8H,2-6,13H2,1H3,(H,14,19)(H,20,21)/t8-/m0/s1
• InChIKey: FGBMLHHOLGDJIP-QMMMGPOBSA-N
• XLogP: -2.42
• TPSA: 240.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.29
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid (CID 11235239) is (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid is CC(=O)C(=O)NC(COC(=O)CC[C@H](N)C(=O)O)(CO[N+](=O)[O-])CO[N+](=O)[O-].

What is the InChIKey of (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid?

The InChIKey is FGBMLHHOLGDJIP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N4O12/c1-7(17)10(19)14-12(5-27-15(22)23,6-28-16(24)25)4-26-9(18)3-2-8(13)11(20)21/h8H,2-6,13H2,1H3,(H,14,19)(H,20,21)/t8-/m0/s1.

What are the key properties of (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid?

(2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid has a molecular weight of 410.29 g/mol, XLogP of -2.42, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid is sourced from PubChem (CID 11235239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).