(2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid

C8H15NO6 — CID 11736164

IUPAC(2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(CCO)CCO
InChIInChI=1S/C8H15NO6/c10-3-1-9(2-4-11)6(8(14)15)5-7(12)13/h6,10-11H,1-5H2,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyJVHKNPYETGTKDJ-LURJTMIESA-N
MW221.21 g/mol
LogP-1.80
Rot. Bonds8

About (2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid

(2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid (PubChem CID 11736164) has the molecular formula C8H15NO6 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid
PubChem CID11736164
Molecular FormulaC8H15NO6
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Name(2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(CCO)CCO
InChIInChI=1S/C8H15NO6/c10-3-1-9(2-4-11)6(8(14)15)5-7(12)13/h6,10-11H,1-5H2,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyJVHKNPYETGTKDJ-LURJTMIESA-N
XLogP-1.80
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl aspartic acid
CID 12774059
Aspartic acid, N,N-dimethyl-
CID 331530
2-(Pyrrolidin-1-yl)butanedioic acid
CID 201380
(2S)-2-(dimethylamino)-4-hydroxybutanoic acid
CID 131888341
1-Aspartate-n,n-diacetate
CID 9878179
Bis(carboxymethyl)aminosuccinic acid
CID 9816359
L,D-morpholinosuccinic acid
CID 12615272
(2S)-2-(dimethylamino)-4-methoxy-4-oxobutanoicacidhydrochloride
CID 155943720
N-(2-hydroxyethyl)aspartic acid
CID 12168025
1,2-Dicarboxyethyl(trimethyl)azanium
CID 21023394
Carboxymethyl betaine
CID 21881367
Hydroxyethyl ethylenediaminetetraacetic acid
CID 22385600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid (CID 11736164) is (2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid is O=C(O)C[C@@H](C(=O)O)N(CCO)CCO.
What is the InChIKey of (2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid?
The InChIKey is JVHKNPYETGTKDJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO6/c10-3-1-9(2-4-11)6(8(14)15)5-7(12)13/h6,10-11H,1-5H2,(H,12,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid?
(2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid has a molecular weight of 221.21 g/mol, XLogP of -1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-hydroxyethyl)amino]butanedioic acid is sourced from PubChem (CID 11736164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).