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

C12H22N2O11S — CID 172704468

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid
SMILESCCS(=O)(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C2H6O3S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-6(3,4)5/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2H2,1H3,(H,3,4,5)
InChIKeyDKAGJACMYBFRIR-UHFFFAOYSA-N
MW402.38 g/mol
LogP-2.18
Rot. Bonds12

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

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid (PubChem CID 172704468) has the molecular formula C12H22N2O11S and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid
PubChem CID172704468
Molecular FormulaC12H22N2O11S
Molecular Weight402.38 g/mol
Exact Mass402.09
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid
SMILESCCS(=O)(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C2H6O3S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-6(3,4)5/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2H2,1H3,(H,3,4,5)
InChIKeyDKAGJACMYBFRIR-UHFFFAOYSA-N
XLogP-2.18
TPSA210.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[Carboxymethyl(2-sulfoethyl)amino]acetic acid
CID 23422756
2-[2-(Dimethylamino)ethyl-(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
CID 107424581
2-[Carboxymethyl(1-sulfoethyl)amino]acetic acid
CID 19860047
4-(ethylsulfonyl)-1-Piperazineacetic acid
CID 28705094
2-(4-Propan-2-ylsulfonylpiperazin-1-yl)acetic acid
CID 60860075
2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfinylmethane
CID 87519421
Acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid
CID 87991243
2-[4-[Carboxy(sulfo)methyl]piperazin-1-yl]-2-sulfoacetic acid
CID 88057001
2-[Bis(carboxymethyl)amino]-2-sulfoacetic acid
CID 89018644
Sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate
CID 146467224
3-[Carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
CID 162697338
2-[4,7-Bis(carboxymethyl)-10-(2-ethylsulfonylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166782804

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid (CID 172704468) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid is CCS(=O)(=O)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;ethanesulfonic acid?
The InChIKey is DKAGJACMYBFRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C2H6O3S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-6(3,4)5/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2H2,1H3,(H,3,4,5).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid has a molecular weight of 402.38 g/mol, XLogP of -2.18, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonic acid is sourced from PubChem (CID 172704468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).