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

C12H20N2O12S — CID 87731380

IUPACbis(2-[bis(carboxymethyl)amino]acetic acid);sulfane
SMILESO=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O.S
InChIInChI=1S/2C6H9NO6.H2S/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);1H2
InChIKeyNAUKPEDXULINHC-UHFFFAOYSA-N
MW416.36 g/mol
LogP-2.80
Rot. Bonds12

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

bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane (PubChem CID 87731380) has the molecular formula C12H20N2O12S and a molecular weight of 416.36 g/mol. Its IUPAC name is bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane.

Molecular Properties

Compound Namebis(2-[bis(carboxymethyl)amino]acetic acid);sulfane
PubChem CID87731380
Molecular FormulaC12H20N2O12S
Molecular Weight416.36 g/mol
Exact Mass416.07
IUPAC Namebis(2-[bis(carboxymethyl)amino]acetic acid);sulfane
SMILESO=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O.S
InChIInChI=1S/2C6H9NO6.H2S/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);1H2
InChIKeyNAUKPEDXULINHC-UHFFFAOYSA-N
XLogP-2.80
TPSA230.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 5-2.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

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Ca-DTPA
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CID 162336121
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Frequently Asked Questions

What is the IUPAC name of bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane?
The IUPAC name of bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane (CID 87731380) is bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane.
What is the SMILES notation for bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane?
The canonical SMILES for bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane is O=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O.S.
What is the InChIKey of bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane?
The InChIKey is NAUKPEDXULINHC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9NO6.H2S/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);1H2.
What are the key properties of bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane?
bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane has a molecular weight of 416.36 g/mol, XLogP of -2.80, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane is sourced from PubChem (CID 87731380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).