disodium;acetic acid;(2S)-2-aminobutanedioate

C8H13NNa2O8 — CID 163675970

IUPACdisodium;acetic acid;(2S)-2-aminobutanedioate
SMILESCC(=O)O.CC(=O)O.N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H7NO4.2C2H4O2.2Na/c5-2(4(8)9)1-3(6)7;2*1-2(3)4;;/h2H,1,5H2,(H,6,7)(H,8,9);2*1H3,(H,3,4);;/q;;;2*+1/p-2/t2-;;;;/m0..../s1
InChIKeyJGSQTYZVDPZCGB-AIDJSRAFSA-L
MW297.17 g/mol
LogP-9.61
Rot. Bonds3

About disodium;acetic acid;(2S)-2-aminobutanedioate

disodium;acetic acid;(2S)-2-aminobutanedioate (PubChem CID 163675970) has the molecular formula C8H13NNa2O8 and a molecular weight of 297.17 g/mol. Its IUPAC name is disodium;acetic acid;(2S)-2-aminobutanedioate.

Molecular Properties

Compound Namedisodium;acetic acid;(2S)-2-aminobutanedioate
PubChem CID163675970
Molecular FormulaC8H13NNa2O8
Molecular Weight297.17 g/mol
Exact Mass297.04
IUPAC Namedisodium;acetic acid;(2S)-2-aminobutanedioate
SMILESCC(=O)O.CC(=O)O.N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H7NO4.2C2H4O2.2Na/c5-2(4(8)9)1-3(6)7;2*1-2(3)4;;/h2H,1,5H2,(H,6,7)(H,8,9);2*1H3,(H,3,4);;/q;;;2*+1/p-2/t2-;;;;/m0..../s1
InChIKeyJGSQTYZVDPZCGB-AIDJSRAFSA-L
XLogP-9.61
TPSA180.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 5-9.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

disodium;2-aminobutanedioate
CID 172873588
2-aminobutanedioate
CID 4519554
CID 21127296
CID 21127296
(2S)-2-aminobutanedioate;silver
CID 87272123
dicesium;(2S)-2-aminobutanedioate
CID 11639845
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
(2S)-2-aminobutanedioate;manganese(2+);hydrochloride
CID 88636151
magnesium;dipotassium;bis((2S)-2-aminobutanedioate)
CID 12049086
calcium;magnesium;(2R)-2-aminobutanedioate;(2S)-2-aminobutanedioate
CID 140602404

Frequently Asked Questions

What is the IUPAC name of disodium;acetic acid;(2S)-2-aminobutanedioate?
The IUPAC name of disodium;acetic acid;(2S)-2-aminobutanedioate (CID 163675970) is disodium;acetic acid;(2S)-2-aminobutanedioate.
What is the SMILES notation for disodium;acetic acid;(2S)-2-aminobutanedioate?
The canonical SMILES for disodium;acetic acid;(2S)-2-aminobutanedioate is CC(=O)O.CC(=O)O.N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;acetic acid;(2S)-2-aminobutanedioate?
The InChIKey is JGSQTYZVDPZCGB-AIDJSRAFSA-L. The full InChI is InChI=1S/C4H7NO4.2C2H4O2.2Na/c5-2(4(8)9)1-3(6)7;2*1-2(3)4;;/h2H,1,5H2,(H,6,7)(H,8,9);2*1H3,(H,3,4);;/q;;;2*+1/p-2/t2-;;;;/m0..../s1.
What are the key properties of disodium;acetic acid;(2S)-2-aminobutanedioate?
disodium;acetic acid;(2S)-2-aminobutanedioate has a molecular weight of 297.17 g/mol, XLogP of -9.61, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;acetic acid;(2S)-2-aminobutanedioate is sourced from PubChem (CID 163675970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).