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

C12H18N4O12 — CID 11235239

IUPAC(2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid
SMILESCC(=O)C(=O)NC(COC(=O)CC[C@H](N)C(=O)O)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=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
InChIKeyFGBMLHHOLGDJIP-QMMMGPOBSA-N
MW410.29 g/mol
LogP-2.42
Rot. Bonds14

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 CID11235239
Molecular FormulaC12H18N4O12
Molecular Weight410.29 g/mol
Exact Mass410.09
IUPAC Name(2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid
SMILESCC(=O)C(=O)NC(COC(=O)CC[C@H](N)C(=O)O)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=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
InChIKeyFGBMLHHOLGDJIP-QMMMGPOBSA-N
XLogP-2.42
TPSA240.53 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.29
LogP ≤ 5-2.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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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).