2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid

C12H20N2O9 — CID 22385600

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(CCO)C(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O9/c15-4-1-8(12(22)23)14(7-11(20)21)3-2-13(5-9(16)17)6-10(18)19/h8,15H,1-7H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyQOPUBSBYMCLLKW-UHFFFAOYSA-N
MW336.30 g/mol
LogP-2.32
Rot. Bonds13

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid (PubChem CID 22385600) has the molecular formula C12H20N2O9 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid
PubChem CID22385600
Molecular FormulaC12H20N2O9
Molecular Weight336.30 g/mol
Exact Mass336.12
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(CCO)C(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O9/c15-4-1-8(12(22)23)14(7-11(20)21)3-2-13(5-9(16)17)6-10(18)19/h8,15H,1-7H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyQOPUBSBYMCLLKW-UHFFFAOYSA-N
XLogP-2.32
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

L-Aspartic acid, N,N'-1,2-ethanediylbis-, compd. with 2-aminoethanol (1:?)
CID 91977589
L-Aspartic acid, N,N'-1,2-ethanediylbis-, sodium salt, compd. with 2-aminoethanol (1:?:?)
CID 134693655
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]-4,4-dihydroxybutanoic acid
CID 172449779
Ethyl edta
CID 18676822
2-[Bis[2-[bis(carboxymethyl)amino]ethyl]amino]butanedioic acid
CID 9917299
2-[[2-[Bis(carboxymethyl)amino]-4-hydroxybutyl]-(carboxymethyl)amino]acetic acid
CID 9923831
2-[Bis(2-hydroxyethyl)amino]butanedioic acid
CID 10198357
L-Aspartic acid, N,N-bis(2-hydroxyethyl)-
CID 11736164
2-[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid
CID 11763480
2-[[2-[Bis(carboxymethyl)amino]-3-hydroxypropyl]-(carboxymethyl)amino]acetic acid
CID 13847722
2-[4,7,10-Tris(carboxymethyl)-6-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 14346281
2-[2-[1,2-Dicarboxyethyl(methyl)amino]ethyl-methylamino]butanedioic acid
CID 15404085

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid (CID 22385600) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid is O=C(O)CN(CCN(CC(=O)O)C(CCO)C(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid?
The InChIKey is QOPUBSBYMCLLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O9/c15-4-1-8(12(22)23)14(7-11(20)21)3-2-13(5-9(16)17)6-10(18)19/h8,15H,1-7H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid has a molecular weight of 336.30 g/mol, XLogP of -2.32, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 22385600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).