3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid

C18H31N3O13 — CID 89348074

IUPAC3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid
SMILESO=NCC(N=O)C(O)C(O)CNC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C18H31N3O13/c22-13(17(29)12(21-31)7-20-30)8-19-18(9-32-4-1-14(23)24,10-33-5-2-15(25)26)11-34-6-3-16(27)28/h12-13,17,19,22,29H,1-11H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyXTVVLBWPZSDCTR-UHFFFAOYSA-N
MW497.45 g/mol
LogP-1.59
Rot. Bonds23

About 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid (PubChem CID 89348074) has the molecular formula C18H31N3O13 and a molecular weight of 497.45 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid
PubChem CID89348074
Molecular FormulaC18H31N3O13
Molecular Weight497.45 g/mol
Exact Mass497.19
IUPAC Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid
SMILESO=NCC(N=O)C(O)C(O)CNC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C18H31N3O13/c22-13(17(29)12(21-31)7-20-30)8-19-18(9-32-4-1-14(23)24,10-33-5-2-15(25)26)11-34-6-3-16(27)28/h12-13,17,19,22,29H,1-11H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyXTVVLBWPZSDCTR-UHFFFAOYSA-N
XLogP-1.59
TPSA250.94 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500497.45
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid (CID 89348074) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid is O=NCC(N=O)C(O)C(O)CNC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.
What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid?
The InChIKey is XTVVLBWPZSDCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O13/c22-13(17(29)12(21-31)7-20-30)8-19-18(9-32-4-1-14(23)24,10-33-5-2-15(25)26)11-34-6-3-16(27)28/h12-13,17,19,22,29H,1-11H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid?
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid has a molecular weight of 497.45 g/mol, XLogP of -1.59, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3-dihydroxy-4,5-dinitrosopentyl)amino]propoxy]propanoic acid is sourced from PubChem (CID 89348074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).