3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

C17H30N4O11 — CID 89348087

About 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (PubChem CID 89348087) has the molecular formula C17H30N4O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• PubChem CID: 89348087
• Molecular Formula: C17H30N4O11
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.19
• IUPAC Name: 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• SMILES: NN(C[C@@H](CCN=O)N=O)C(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
• InChI: InChI=1S/C17H30N4O11/c18-21(9-13(20-29)1-5-19-28)17(10-30-6-2-14(22)23,11-31-7-3-15(24)25)12-32-8-4-16(26)27/h13H,1-12,18H2,(H,22,23)(H,24,25)(H,26,27)/t13-/m1/s1
• InChIKey: PCLLDPRUVTWZEE-CYBMUJFWSA-N
• XLogP: -0.33
• TPSA: 227.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The IUPAC name of 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (CID 89348087) is 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

What is the SMILES notation for 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The canonical SMILES for 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is NN(C[C@@H](CCN=O)N=O)C(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.

What is the InChIKey of 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The InChIKey is PCLLDPRUVTWZEE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H30N4O11/c18-21(9-13(20-29)1-5-19-28)17(10-30-6-2-14(22)23,11-31-7-3-15(24)25)12-32-8-4-16(26)27/h13H,1-12,18H2,(H,22,23)(H,24,25)(H,26,27)/t13-/m1/s1.

What are the key properties of 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid has a molecular weight of 466.44 g/mol, XLogP of -0.33, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[amino-[(2R)-2,4-dinitrosobutyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is sourced from PubChem (CID 89348087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).