2-aminobutanedioate

C4H5NO4-2 — CID 4519554

IUPAC2-aminobutanedioate
SMILESNC(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2
InChIKeyCKLJMWTZIZZHCS-UHFFFAOYSA-L
MW131.09 g/mol
LogP-3.80
Rot. Bonds3

About 2-aminobutanedioate

2-aminobutanedioate (PubChem CID 4519554) has the molecular formula C4H5NO4-2 and a molecular weight of 131.09 g/mol. Its IUPAC name is 2-aminobutanedioate.

Molecular Properties

Compound Name2-aminobutanedioate
PubChem CID4519554
Molecular FormulaC4H5NO4-2
Molecular Weight131.09 g/mol
Exact Mass131.02
IUPAC Name2-aminobutanedioate
SMILESNC(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2
InChIKeyCKLJMWTZIZZHCS-UHFFFAOYSA-L
XLogP-3.80
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.09
LogP ≤ 5-3.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dicesium;(2S)-2-aminobutanedioate
CID 11639845
disodium;2-aminobutanedioate
CID 172873588
CID 21127296
CID 21127296
(2S)-2-aminobutanedioate;silver
CID 87272123
tris(2-aminobutanedioate);bis(vanadium)
CID 173191601
tris(2-aminobutanedioate);bis(iron(3+))
CID 74401448
magnesium;2-aminobutanedioate;hydrochloride
CID 13372672
magnesium;bis(2-aminobutanedioate);hydron
CID 78170001
magnesium;dipotassium;bis((2S)-2-aminobutanedioate)
CID 12049086
(2S)-2-aminobutanedioate;manganese(2+);hydrochloride
CID 88636151
calcium;magnesium;(2R)-2-aminobutanedioate;(2S)-2-aminobutanedioate
CID 140602404
calcium;(2S)-2-aminobutanedioate;trihydrate
CID 139890017

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioate?
The IUPAC name of 2-aminobutanedioate (CID 4519554) is 2-aminobutanedioate.
What is the SMILES notation for 2-aminobutanedioate?
The canonical SMILES for 2-aminobutanedioate is NC(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-aminobutanedioate?
The InChIKey is CKLJMWTZIZZHCS-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2.
What are the key properties of 2-aminobutanedioate?
2-aminobutanedioate has a molecular weight of 131.09 g/mol, XLogP of -3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioate is sourced from PubChem (CID 4519554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).