2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid

C12H20N2O8 — CID 18676822

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O8/c1-2-8(12(21)22)14(7-11(19)20)4-3-13(5-9(15)16)6-10(17)18/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyLYBURMLGGDRMDL-UHFFFAOYSA-N
MW320.30 g/mol
LogP-1.29
Rot. Bonds12

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid (PubChem CID 18676822) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid
PubChem CID18676822
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O8/c1-2-8(12(21)22)14(7-11(19)20)4-3-13(5-9(15)16)6-10(17)18/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyLYBURMLGGDRMDL-UHFFFAOYSA-N
XLogP-1.29
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
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

1,2-Diaminopropane-N,N,N',N'-tetraacetic acid
CID 20442
Glycine, N,N'-(1,2-dimethyl-1,2-ethanediyl)bis(N-(carboxymethyl)-
CID 17156
Edba
CID 164632
Ethylenediaminediacetic Acid Dipropionic Acid
CID 544630
N,N-Dipropyl-L-alanine
CID 14274716
2-(Diethylamino)butanoic acid hydrochloride
CID 54594122
2-(Diethylamino)butanoic acid
CID 23290221
Methylethylenediaminetetraacetic acid
CID 9839507
Tetramethyl-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetra-acetic acid
CID 11419802
Hydroxyethyl ethylenediaminetetraacetic acid
CID 22385600
2-[Carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 23326141
Tris(carboxymethyl)-(1-carboxypropyl)azanium
CID 54558405

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid (CID 18676822) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid is CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid?
The InChIKey is LYBURMLGGDRMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c1-2-8(12(21)22)14(7-11(19)20)4-3-13(5-9(15)16)6-10(17)18/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid has a molecular weight of 320.30 g/mol, XLogP of -1.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanoic acid is sourced from PubChem (CID 18676822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).