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

C10H19NO4 — CID 86205550

IUPAC2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CN(CC(C)O)CC(C)O)C(=O)O
InChIInChI=1S/C10H19NO4/c1-7(10(14)15)4-11(5-8(2)12)6-9(3)13/h8-9,12-13H,1,4-6H2,2-3H3,(H,14,15)
InChIKeyAUABVUYEOFQLRF-UHFFFAOYSA-N
MW217.26 g/mol
LogP-0.31
Rot. Bonds7

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

2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid (PubChem CID 86205550) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid
PubChem CID86205550
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CN(CC(C)O)CC(C)O)C(=O)O
InChIInChI=1S/C10H19NO4/c1-7(10(14)15)4-11(5-8(2)12)6-9(3)13/h8-9,12-13H,1,4-6H2,2-3H3,(H,14,15)
InChIKeyAUABVUYEOFQLRF-UHFFFAOYSA-N
XLogP-0.31
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid (CID 86205550) is 2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid is C=C(CN(CC(C)O)CC(C)O)C(=O)O.
What is the InChIKey of 2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid?
The InChIKey is AUABVUYEOFQLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-7(10(14)15)4-11(5-8(2)12)6-9(3)13/h8-9,12-13H,1,4-6H2,2-3H3,(H,14,15).
What are the key properties of 2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid?
2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid has a molecular weight of 217.26 g/mol, XLogP of -0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-hydroxypropyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 86205550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).