2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid

C11H19N3O6 — CID 70910321

IUPAC2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid
SMILESCC1(NCC(=O)O)CN(CC(=O)O)CN(CC(=O)O)C1
InChIInChI=1S/C11H19N3O6/c1-11(12-2-8(15)16)5-13(3-9(17)18)7-14(6-11)4-10(19)20/h12H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyVTBPOWTWDVOLRR-UHFFFAOYSA-N
MW289.29 g/mol
LogP-1.84
Rot. Bonds7

About 2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid

2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid (PubChem CID 70910321) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid
PubChem CID70910321
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Name2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid
SMILESCC1(NCC(=O)O)CN(CC(=O)O)CN(CC(=O)O)C1
InChIInChI=1S/C11H19N3O6/c1-11(12-2-8(15)16)5-13(3-9(17)18)7-14(6-11)4-10(19)20/h12H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyVTBPOWTWDVOLRR-UHFFFAOYSA-N
XLogP-1.84
TPSA130.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid?
The IUPAC name of 2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid (CID 70910321) is 2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid?
The canonical SMILES for 2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid is CC1(NCC(=O)O)CN(CC(=O)O)CN(CC(=O)O)C1.
What is the InChIKey of 2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid?
The InChIKey is VTBPOWTWDVOLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O6/c1-11(12-2-8(15)16)5-13(3-9(17)18)7-14(6-11)4-10(19)20/h12H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid?
2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid has a molecular weight of 289.29 g/mol, XLogP of -1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-bis(carboxymethyl)-5-methyl-1,3-diazinan-5-yl]amino]acetic acid is sourced from PubChem (CID 70910321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).