bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane

C15H36N2O9 — CID 173172748

IUPACbis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane
SMILESC=CC(=O)OCO.CCC.NC(CO)(CO)CO.NC(CO)(CO)CO
InChIInChI=1S/2C4H11NO3.C4H6O3.C3H8/c2*5-4(1-6,2-7)3-8;1-2-4(6)7-3-5;1-3-2/h2*6-8H,1-3,5H2;2,5H,1,3H2;3H2,1-2H3
InChIKeyNUESZPRVFWABJU-UHFFFAOYSA-N
MW388.46 g/mol
LogP-3.60
Rot. Bonds8

About bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane

bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane (PubChem CID 173172748) has the molecular formula C15H36N2O9 and a molecular weight of 388.46 g/mol. Its IUPAC name is bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane.

Molecular Properties

Compound Namebis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane
PubChem CID173172748
Molecular FormulaC15H36N2O9
Molecular Weight388.46 g/mol
Exact Mass388.24
IUPAC Namebis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane
SMILESC=CC(=O)OCO.CCC.NC(CO)(CO)CO.NC(CO)(CO)CO
InChIInChI=1S/2C4H11NO3.C4H6O3.C3H8/c2*5-4(1-6,2-7)3-8;1-2-4(6)7-3-5;1-3-2/h2*6-8H,1-3,5H2;2,5H,1,3H2;3H2,1-2H3
InChIKeyNUESZPRVFWABJU-UHFFFAOYSA-N
XLogP-3.60
TPSA219.95 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500388.46
LogP ≤ 5-3.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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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Related Compounds

hydroxymethyl prop-2-enoate;hydrate
CID 88522890
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane
CID 160775085
ethenamine;ethyl prop-2-enoate
CID 22022699
ethane-1,2-diol;prop-2-enoyloxymethyl prop-2-enoate
CID 138520908
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate
CID 160979540
[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159645135
2,2,3-trihydroxypropyl prop-2-enoate
CID 141124869
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane?
The IUPAC name of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane (CID 173172748) is bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane.
What is the SMILES notation for bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane?
The canonical SMILES for bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane is C=CC(=O)OCO.CCC.NC(CO)(CO)CO.NC(CO)(CO)CO.
What is the InChIKey of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane?
The InChIKey is NUESZPRVFWABJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11NO3.C4H6O3.C3H8/c2*5-4(1-6,2-7)3-8;1-2-4(6)7-3-5;1-3-2/h2*6-8H,1-3,5H2;2,5H,1,3H2;3H2,1-2H3.
What are the key properties of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane?
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane has a molecular weight of 388.46 g/mol, XLogP of -3.60, 8 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane is sourced from PubChem (CID 173172748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).