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

C6H11NO6 — CID 54248302

IUPAC(2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(O)CCO
InChIInChI=1S/C6H11NO6/c8-2-1-7(13)4(6(11)12)3-5(9)10/h4,8,13H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeyQUXAYFJKAPZFHL-BYPYZUCNSA-N
MW193.15 g/mol
LogP-1.40
Rot. Bonds6

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

(2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid (PubChem CID 54248302) has the molecular formula C6H11NO6 and a molecular weight of 193.15 g/mol. Its IUPAC name is (2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid
PubChem CID54248302
Molecular FormulaC6H11NO6
Molecular Weight193.15 g/mol
Exact Mass193.06
IUPAC Name(2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(O)CCO
InChIInChI=1S/C6H11NO6/c8-2-1-7(13)4(6(11)12)3-5(9)10/h4,8,13H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeyQUXAYFJKAPZFHL-BYPYZUCNSA-N
XLogP-1.40
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid (CID 54248302) is (2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid is O=C(O)C[C@@H](C(=O)O)N(O)CCO.
What is the InChIKey of (2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid?
The InChIKey is QUXAYFJKAPZFHL-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11NO6/c8-2-1-7(13)4(6(11)12)3-5(9)10/h4,8,13H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1.
What are the key properties of (2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid?
(2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid has a molecular weight of 193.15 g/mol, XLogP of -1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid is sourced from PubChem (CID 54248302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).