2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid

C12H20N2O8 — CID 17156

IUPAC2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid
SMILESCC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O8/c1-7(13(3-9(15)16)4-10(17)18)8(2)14(5-11(19)20)6-12(21)22/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyVTZUAJRPOHNJEY-UHFFFAOYSA-N
MW320.30 g/mol
LogP-1.29
Rot. Bonds11

About 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid

2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid (PubChem CID 17156) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid
PubChem CID17156
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid
SMILESCC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O8/c1-7(13(3-9(15)16)4-10(17)18)8(2)14(5-11(19)20)6-12(21)22/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyVTZUAJRPOHNJEY-UHFFFAOYSA-N
XLogP-1.29
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Ethylenediaminetetraacetic Acid
CID 6049
Diethylenetriaminepentaacetic acid
CID 3053
Disodium EDTA
CID 9839867
Propanediaminetetraacetic acid
CID 80296
Gadopentetic Acid
CID 6857474
1,2-Diaminopropane-N,N,N',N'-tetraacetic acid
CID 20442
glycine, n,n-bis(2-(bis(carboxymethyl)amino)ethyl)-, sodium salt
CID 23675759
2,2',2'',2'''-(Butane-1,4-diyldinitrilo)tetraacetic acid
CID 227166
Pentetate Calcium
CID 17320
Ethylenediaminetetraacetic acid sodium salt
CID 24180930
Ca-DTPA
CID 86735184
((2-((Carboxymethyl)(methyl)amino)ethyl)(methyl)amino)acetic acid
CID 227164

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid (CID 17156) is 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid is CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid?
The InChIKey is VTZUAJRPOHNJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c1-7(13(3-9(15)16)4-10(17)18)8(2)14(5-11(19)20)6-12(21)22/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid?
2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid has a molecular weight of 320.30 g/mol, XLogP of -1.29, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 17156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).