bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid

C19H36N2O9 — CID 173461448

IUPACbis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C(=O)O)N1CC1.CC(C(=O)O)N1CC1.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.2C5H9NO2.C3H4O2/c1-2-6(3-7,4-8)5-9;2*1-4(5(7)8)6-2-3-6;1-2-3(4)5/h7-9H,2-5H2,1H3;2*4H,2-3H2,1H3,(H,7,8);2H,1H2,(H,4,5)
InChIKeySNDWOYBYHRIXDA-UHFFFAOYSA-N
MW436.50 g/mol
LogP-0.83
Rot. Bonds9

About bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid

bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid (PubChem CID 173461448) has the molecular formula C19H36N2O9 and a molecular weight of 436.50 g/mol. Its IUPAC name is bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid.

Molecular Properties

Compound Namebis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
PubChem CID173461448
Molecular FormulaC19H36N2O9
Molecular Weight436.50 g/mol
Exact Mass436.24
IUPAC Namebis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C(=O)O)N1CC1.CC(C(=O)O)N1CC1.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.2C5H9NO2.C3H4O2/c1-2-6(3-7,4-8)5-9;2*1-4(5(7)8)6-2-3-6;1-2-3(4)5/h7-9H,2-5H2,1H3;2*4H,2-3H2,1H3,(H,7,8);2H,1H2,(H,4,5)
InChIKeySNDWOYBYHRIXDA-UHFFFAOYSA-N
XLogP-0.83
TPSA178.61 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
The IUPAC name of bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid (CID 173461448) is bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid.
What is the SMILES notation for bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
The canonical SMILES for bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid is C=CC(=O)O.CC(C(=O)O)N1CC1.CC(C(=O)O)N1CC1.CCC(CO)(CO)CO.
What is the InChIKey of bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
The InChIKey is SNDWOYBYHRIXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.2C5H9NO2.C3H4O2/c1-2-6(3-7,4-8)5-9;2*1-4(5(7)8)6-2-3-6;1-2-3(4)5/h7-9H,2-5H2,1H3;2*4H,2-3H2,1H3,(H,7,8);2H,1H2,(H,4,5).
What are the key properties of bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?
bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid has a molecular weight of 436.50 g/mol, XLogP of -0.83, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(aziridin-1-yl)propanoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid is sourced from PubChem (CID 173461448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).