2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid

C12H15N5O8 — CID 21052251

IUPAC2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
SMILESCc1nc(N(CC(=O)O)CC(=O)O)nc(N(CC(=O)O)CC(=O)O)n1
InChIInChI=1S/C12H15N5O8/c1-6-13-11(16(2-7(18)19)3-8(20)21)15-12(14-6)17(4-9(22)23)5-10(24)25/h2-5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyVLFUQKPVDSHOAP-UHFFFAOYSA-N
MW357.28 g/mol
LogP-1.87
Rot. Bonds10

About 2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid

2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 21052251) has the molecular formula C12H15N5O8 and a molecular weight of 357.28 g/mol. Its IUPAC name is 2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
PubChem CID21052251
Molecular FormulaC12H15N5O8
Molecular Weight357.28 g/mol
Exact Mass357.09
IUPAC Name2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
SMILESCc1nc(N(CC(=O)O)CC(=O)O)nc(N(CC(=O)O)CC(=O)O)n1
InChIInChI=1S/C12H15N5O8/c1-6-13-11(16(2-7(18)19)3-8(20)21)15-12(14-6)17(4-9(22)23)5-10(24)25/h2-5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyVLFUQKPVDSHOAP-UHFFFAOYSA-N
XLogP-1.87
TPSA194.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (CID 21052251) is 2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is Cc1nc(N(CC(=O)O)CC(=O)O)nc(N(CC(=O)O)CC(=O)O)n1.
What is the InChIKey of 2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
The InChIKey is VLFUQKPVDSHOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O8/c1-6-13-11(16(2-7(18)19)3-8(20)21)15-12(14-6)17(4-9(22)23)5-10(24)25/h2-5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?
2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 357.28 g/mol, XLogP of -1.87, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(carboxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 21052251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).