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

C17H31NO12 — CID 89330859

IUPAC3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H31NO12/c19-8-13(21)12(20)7-18-17(9-28-4-1-14(22)23,10-29-5-2-15(24)25)11-30-6-3-16(26)27/h12-13,18-21H,1-11H2,(H,22,23)(H,24,25)(H,26,27)/t12-,13+/m0/s1
InChIKeySZERHUIKOINVAA-QWHCGFSZSA-N
MW441.43 g/mol
LogP-2.50
Rot. Bonds20

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

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid (PubChem CID 89330859) has the molecular formula C17H31NO12 and a molecular weight of 441.43 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid
PubChem CID89330859
Molecular FormulaC17H31NO12
Molecular Weight441.43 g/mol
Exact Mass441.18
IUPAC Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H31NO12/c19-8-13(21)12(20)7-18-17(9-28-4-1-14(22)23,10-29-5-2-15(24)25)11-30-6-3-16(26)27/h12-13,18-21H,1-11H2,(H,22,23)(H,24,25)(H,26,27)/t12-,13+/m0/s1
InChIKeySZERHUIKOINVAA-QWHCGFSZSA-N
XLogP-2.50
TPSA212.31 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 5-2.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid (CID 89330859) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid?
The InChIKey is SZERHUIKOINVAA-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H31NO12/c19-8-13(21)12(20)7-18-17(9-28-4-1-14(22)23,10-29-5-2-15(24)25)11-30-6-3-16(26)27/h12-13,18-21H,1-11H2,(H,22,23)(H,24,25)(H,26,27)/t12-,13+/m0/s1.
What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid?
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid has a molecular weight of 441.43 g/mol, XLogP of -2.50, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R)-2,3,4-trihydroxybutyl]amino]propoxy]propanoic acid is sourced from PubChem (CID 89330859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).