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

C10H18N2O11S2 — CID 21418741

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=S(O)(O)=S
InChIInChI=1S/C10H16N2O8.H2O3S2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);(H2,1,2,3,4)
InChIKeyBZRPNOHMEIPLSO-UHFFFAOYSA-N
MW406.39 g/mol
LogP-2.39
Rot. Bonds11

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

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid (PubChem CID 21418741) has the molecular formula C10H18N2O11S2 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid
PubChem CID21418741
Molecular FormulaC10H18N2O11S2
Molecular Weight406.39 g/mol
Exact Mass406.04
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=S(O)(O)=S
InChIInChI=1S/C10H16N2O8.H2O3S2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);(H2,1,2,3,4)
InChIKeyBZRPNOHMEIPLSO-UHFFFAOYSA-N
XLogP-2.39
TPSA213.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 5-2.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid
CID 173369084
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dioxido-oxo-sulfanylidene-λ6-sulfane
CID 159102404
lithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 56942126
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfonylmethane
CID 12001108
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;carbonic acid
CID 173083279
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;formaldehyde
CID 87841123

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid (CID 21418741) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=S(O)(O)=S.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid?
The InChIKey is BZRPNOHMEIPLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.H2O3S2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);(H2,1,2,3,4).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;sulfurothioic O-acid has a molecular weight of 406.39 g/mol, XLogP of -2.39, 11 rotatable bonds, 6 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;sulfurothioic O-acid is sourced from PubChem (CID 21418741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).