2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol

C52H104N2O34 — CID 158422529

IUPAC2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)CO.CCCC(CO)(COCC(=O)O)COCC(=O)O.COCC(CN)(CO)CO.COCC(CN)(COCC(=O)O)COCC(=O)O.COCC(CO)(CO)CO.COCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O
InChIInChI=1S/C12H20O10.C11H20O7.C10H19NO7.C7H16O3.C6H15NO3.C6H14O4/c1-19-5-12(6-20-2-9(13)14,7-21-3-10(15)16)8-22-4-11(17)18;1-2-3-11(6-12,7-17-4-9(13)14)8-18-5-10(15)16;1-16-5-10(4-11,6-17-2-8(12)13)7-18-3-9(14)15;1-2-3-7(4-8,5-9)6-10;2*1-10-5-6(2-7,3-8)4-9/h2-8H2,1H3,(H,13,14)(H,15,16)(H,17,18);12H,2-8H2,1H3,(H,13,14)(H,15,16);2-7,11H2,1H3,(H,12,13)(H,14,15);8-10H,2-6H2,1H3;8-9H,2-5,7H2,1H3;7-9H,2-5H2,1H3
InChIKeyHAQTWYWSBPDEBA-UHFFFAOYSA-N
MW1301.38 g/mol
LogP-5.42
Rot. Bonds51

About 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol

2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol (PubChem CID 158422529) has the molecular formula C52H104N2O34 and a molecular weight of 1301.38 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol.

Molecular Properties

Compound Name2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol
PubChem CID158422529
Molecular FormulaC52H104N2O34
Molecular Weight1301.38 g/mol
Exact Mass1300.65
IUPAC Name2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)CO.CCCC(CO)(COCC(=O)O)COCC(=O)O.COCC(CN)(CO)CO.COCC(CN)(COCC(=O)O)COCC(=O)O.COCC(CO)(CO)CO.COCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O
InChIInChI=1S/C12H20O10.C11H20O7.C10H19NO7.C7H16O3.C6H15NO3.C6H14O4/c1-19-5-12(6-20-2-9(13)14,7-21-3-10(15)16)8-22-4-11(17)18;1-2-3-11(6-12,7-17-4-9(13)14)8-18-5-10(15)16;1-16-5-10(4-11,6-17-2-8(12)13)7-18-3-9(14)15;1-2-3-7(4-8,5-9)6-10;2*1-10-5-6(2-7,3-8)4-9/h2-8H2,1H3,(H,13,14)(H,15,16)(H,17,18);12H,2-8H2,1H3,(H,13,14)(H,15,16);2-7,11H2,1H3,(H,12,13)(H,14,15);8-10H,2-6H2,1H3;8-9H,2-5,7H2,1H3;7-9H,2-5H2,1H3
InChIKeyHAQTWYWSBPDEBA-UHFFFAOYSA-N
XLogP-5.42
TPSA596.74 Ų
H-Bond Donors18
H-Bond Acceptors29
Rotatable Bonds51
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.38
LogP ≤ 5-5.42
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1029

Analyze 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol?
The IUPAC name of 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol (CID 158422529) is 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol.
What is the SMILES notation for 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol?
The canonical SMILES for 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol is CCCC(CO)(CO)CO.CCCC(CO)(COCC(=O)O)COCC(=O)O.COCC(CN)(CO)CO.COCC(CN)(COCC(=O)O)COCC(=O)O.COCC(CO)(CO)CO.COCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O.
What is the InChIKey of 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol?
The InChIKey is HAQTWYWSBPDEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O10.C11H20O7.C10H19NO7.C7H16O3.C6H15NO3.C6H14O4/c1-19-5-12(6-20-2-9(13)14,7-21-3-10(15)16)8-22-4-11(17)18;1-2-3-11(6-12,7-17-4-9(13)14)8-18-5-10(15)16;1-16-5-10(4-11,6-17-2-8(12)13)7-18-3-9(14)15;1-2-3-7(4-8,5-9)6-10;2*1-10-5-6(2-7,3-8)4-9/h2-8H2,1H3,(H,13,14)(H,15,16)(H,17,18);12H,2-8H2,1H3,(H,13,14)(H,15,16);2-7,11H2,1H3,(H,12,13)(H,14,15);8-10H,2-6H2,1H3;8-9H,2-5,7H2,1H3;7-9H,2-5H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol?
2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol has a molecular weight of 1301.38 g/mol, XLogP of -5.42, 51 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-2-(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-(aminomethyl)-2-(methoxymethyl)propane-1,3-diol;2-[2,2-bis(carboxymethoxymethyl)-3-methoxypropoxy]acetic acid;2-[2-(carboxymethoxymethyl)-2-(hydroxymethyl)pentoxy]acetic acid;2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-propylpropane-1,3-diol is sourced from PubChem (CID 158422529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).