2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid

C14H21N7O10S — CID 121384639

IUPAC2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid
SMILESC=COON(CC(=O)O)c1nc(NCCNS(C)(=O)=O)nc(N(CC(=O)O)OOC=C)n1
InChIInChI=1S/C14H21N7O10S/c1-4-28-30-20(8-10(22)23)13-17-12(15-6-7-16-32(3,26)27)18-14(19-13)21(9-11(24)25)31-29-5-2/h4-5,16H,1-2,6-9H2,3H3,(H,22,23)(H,24,25)(H,15,17,18,19)
InChIKeyDGAVDUCFPRPQLQ-UHFFFAOYSA-N
MW479.43 g/mol
LogP-1.37
Rot. Bonds17

About 2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid

2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid (PubChem CID 121384639) has the molecular formula C14H21N7O10S and a molecular weight of 479.43 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid
PubChem CID121384639
Molecular FormulaC14H21N7O10S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC Name2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid
SMILESC=COON(CC(=O)O)c1nc(NCCNS(C)(=O)=O)nc(N(CC(=O)O)OOC=C)n1
InChIInChI=1S/C14H21N7O10S/c1-4-28-30-20(8-10(22)23)13-17-12(15-6-7-16-32(3,26)27)18-14(19-13)21(9-11(24)25)31-29-5-2/h4-5,16H,1-2,6-9H2,3H3,(H,22,23)(H,24,25)(H,15,17,18,19)
InChIKeyDGAVDUCFPRPQLQ-UHFFFAOYSA-N
XLogP-1.37
TPSA214.87 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid (CID 121384639) is 2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid is C=COON(CC(=O)O)c1nc(NCCNS(C)(=O)=O)nc(N(CC(=O)O)OOC=C)n1.
What is the InChIKey of 2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid?
The InChIKey is DGAVDUCFPRPQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O10S/c1-4-28-30-20(8-10(22)23)13-17-12(15-6-7-16-32(3,26)27)18-14(19-13)21(9-11(24)25)31-29-5-2/h4-5,16H,1-2,6-9H2,3H3,(H,22,23)(H,24,25)(H,15,17,18,19).
What are the key properties of 2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid?
2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid has a molecular weight of 479.43 g/mol, XLogP of -1.37, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid is sourced from PubChem (CID 121384639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).