2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid

C8H15NO4 — CID 57245722

IUPAC2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CN(C(C)O)C(C)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-5(8(12)13)4-9(6(2)10)7(3)11/h6-7,10-11H,1,4H2,2-3H3,(H,12,13)
InChIKeyGNWVQWVYNWMWNF-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.39
Rot. Bonds5

About 2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid

2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid (PubChem CID 57245722) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid
PubChem CID57245722
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CN(C(C)O)C(C)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-5(8(12)13)4-9(6(2)10)7(3)11/h6-7,10-11H,1,4H2,2-3H3,(H,12,13)
InChIKeyGNWVQWVYNWMWNF-UHFFFAOYSA-N
XLogP-0.39
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid (CID 57245722) is 2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid is C=C(CN(C(C)O)C(C)O)C(=O)O.
What is the InChIKey of 2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid?
The InChIKey is GNWVQWVYNWMWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(8(12)13)4-9(6(2)10)7(3)11/h6-7,10-11H,1,4H2,2-3H3,(H,12,13).
What are the key properties of 2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid?
2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(1-hydroxyethyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 57245722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).