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

C18H32N2O13 — CID 89348084

IUPAC3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid
SMILESO=NCC(O)C(O)C(O)CNC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C18H32N2O13/c21-12(17(29)13(22)8-20-30)7-19-18(9-31-4-1-14(23)24,10-32-5-2-15(25)26)11-33-6-3-16(27)28/h12-13,17,19,21-22,29H,1-11H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyLHPFVNIMANEHJC-UHFFFAOYSA-N
MW484.46 g/mol
LogP-2.36
Rot. Bonds22

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

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid (PubChem CID 89348084) has the molecular formula C18H32N2O13 and a molecular weight of 484.46 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid
PubChem CID89348084
Molecular FormulaC18H32N2O13
Molecular Weight484.46 g/mol
Exact Mass484.19
IUPAC Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid
SMILESO=NCC(O)C(O)C(O)CNC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C18H32N2O13/c21-12(17(29)13(22)8-20-30)7-19-18(9-31-4-1-14(23)24,10-32-5-2-15(25)26)11-33-6-3-16(27)28/h12-13,17,19,21-22,29H,1-11H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyLHPFVNIMANEHJC-UHFFFAOYSA-N
XLogP-2.36
TPSA241.74 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.46
LogP ≤ 5-2.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid (CID 89348084) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid is O=NCC(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-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid?
The InChIKey is LHPFVNIMANEHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O13/c21-12(17(29)13(22)8-20-30)7-19-18(9-31-4-1-14(23)24,10-32-5-2-15(25)26)11-33-6-3-16(27)28/h12-13,17,19,21-22,29H,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-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid?
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid has a molecular weight of 484.46 g/mol, XLogP of -2.36, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2,3,4-trihydroxy-5-nitrosopentyl)amino]propoxy]propanoic acid is sourced from PubChem (CID 89348084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).