2-(1-carboxylatoethylamino)-3-hydroxybutanedioate

C7H8NO7-3 — CID 144600061

IUPAC2-(1-carboxylatoethylamino)-3-hydroxybutanedioate
SMILESCC(NC(C(=O)[O-])C(O)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H11NO7/c1-2(5(10)11)8-3(6(12)13)4(9)7(14)15/h2-4,8-9H,1H3,(H,10,11)(H,12,13)(H,14,15)/p-3
InChIKeyAVSVNWVIMQANKV-UHFFFAOYSA-K
MW218.14 g/mol
LogP-6.06
Rot. Bonds6

About 2-(1-carboxylatoethylamino)-3-hydroxybutanedioate

2-(1-carboxylatoethylamino)-3-hydroxybutanedioate (PubChem CID 144600061) has the molecular formula C7H8NO7-3 and a molecular weight of 218.14 g/mol. Its IUPAC name is 2-(1-carboxylatoethylamino)-3-hydroxybutanedioate.

Molecular Properties

Compound Name2-(1-carboxylatoethylamino)-3-hydroxybutanedioate
PubChem CID144600061
Molecular FormulaC7H8NO7-3
Molecular Weight218.14 g/mol
Exact Mass218.03
IUPAC Name2-(1-carboxylatoethylamino)-3-hydroxybutanedioate
SMILESCC(NC(C(=O)[O-])C(O)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H11NO7/c1-2(5(10)11)8-3(6(12)13)4(9)7(14)15/h2-4,8-9H,1H3,(H,10,11)(H,12,13)(H,14,15)/p-3
InChIKeyAVSVNWVIMQANKV-UHFFFAOYSA-K
XLogP-6.06
TPSA152.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 5-6.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
tris(2-hydroxypropanoate);zirconium(3+)
CID 3048680
2,3-dihydroxybutanedioate
CID 19608871
2,3-dihydroxybutanedioate;bis(propan-2-ylazanium)
CID 139301413
sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate
CID 141052836
azanium;tris(2-hydroxypropanoate);manganese(2+)
CID 158994016
bis(2-hydroxypropanoate);manganese(2+);hydrate
CID 161275678
sodium 2-(hydroxyamino)propanoate
CID 23713376
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629
(2S)-2-acetamidopropanoate
CID 6926438
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxylatoethylamino)-3-hydroxybutanedioate?
The IUPAC name of 2-(1-carboxylatoethylamino)-3-hydroxybutanedioate (CID 144600061) is 2-(1-carboxylatoethylamino)-3-hydroxybutanedioate.
What is the SMILES notation for 2-(1-carboxylatoethylamino)-3-hydroxybutanedioate?
The canonical SMILES for 2-(1-carboxylatoethylamino)-3-hydroxybutanedioate is CC(NC(C(=O)[O-])C(O)C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(1-carboxylatoethylamino)-3-hydroxybutanedioate?
The InChIKey is AVSVNWVIMQANKV-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H11NO7/c1-2(5(10)11)8-3(6(12)13)4(9)7(14)15/h2-4,8-9H,1H3,(H,10,11)(H,12,13)(H,14,15)/p-3.
What are the key properties of 2-(1-carboxylatoethylamino)-3-hydroxybutanedioate?
2-(1-carboxylatoethylamino)-3-hydroxybutanedioate has a molecular weight of 218.14 g/mol, XLogP of -6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxylatoethylamino)-3-hydroxybutanedioate is sourced from PubChem (CID 144600061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).