2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane

C12H22N2O9S — CID 87519421

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane
SMILESCS(C)=O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C2H6OS/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-4(2)3/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-2H3
InChIKeyDNCQBBKVHNMYSV-UHFFFAOYSA-N
MW370.38 g/mol
LogP-2.08
Rot. Bonds11

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane (PubChem CID 87519421) has the molecular formula C12H22N2O9S and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane
PubChem CID87519421
Molecular FormulaC12H22N2O9S
Molecular Weight370.38 g/mol
Exact Mass370.10
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane
SMILESCS(C)=O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C2H6OS/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-4(2)3/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-2H3
InChIKeyDNCQBBKVHNMYSV-UHFFFAOYSA-N
XLogP-2.08
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane (CID 87519421) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane is CS(C)=O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane?
The InChIKey is DNCQBBKVHNMYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C2H6OS/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-4(2)3/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-2H3.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane has a molecular weight of 370.38 g/mol, XLogP of -2.08, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane is sourced from PubChem (CID 87519421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).