disodium;(2S)-2-acetamidobutanedioate

C6H7NNa2O5 — CID 15234609

IUPACdisodium;(2S)-2-acetamidobutanedioate
SMILESCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H9NO5.2Na/c1-3(8)7-4(6(11)12)2-5(9)10;;/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12);;/q;2*+1/p-2/t4-;;/m0../s1
InChIKeyXZRVORFJVUCJLI-FHNDMYTFSA-L
MW219.10 g/mol
LogP-9.61
Rot. Bonds4

About disodium;(2S)-2-acetamidobutanedioate

disodium;(2S)-2-acetamidobutanedioate (PubChem CID 15234609) has the molecular formula C6H7NNa2O5 and a molecular weight of 219.10 g/mol. Its IUPAC name is disodium;(2S)-2-acetamidobutanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-acetamidobutanedioate
PubChem CID15234609
Molecular FormulaC6H7NNa2O5
Molecular Weight219.10 g/mol
Exact Mass219.01
IUPAC Namedisodium;(2S)-2-acetamidobutanedioate
SMILESCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H9NO5.2Na/c1-3(8)7-4(6(11)12)2-5(9)10;;/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12);;/q;2*+1/p-2/t4-;;/m0../s1
InChIKeyXZRVORFJVUCJLI-FHNDMYTFSA-L
XLogP-9.61
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 5-9.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Acetyl-L-Aspartic Acid
CID 65065
Tetrasodium Iminodisuccinate
CID 9927753
N-acetyl-DL-aspartic acid
CID 97508
N-acetyl-L-aspartate(2-)
CID 2042020
Tetrasodium sparfosate
CID 43252
N-(1-Oxobutyl)-L-aspartic acid
CID 121355
Acetyl aspartic acid, D-
CID 774916
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
N-formyl-L-aspartate(2-)
CID 5460069
n-Acetyl-d-aspartate
CID 6941837
glycyl-L-aspartate
CID 6994636
L-alanyl-L-aspartate
CID 6995001

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-acetamidobutanedioate?
The IUPAC name of disodium;(2S)-2-acetamidobutanedioate (CID 15234609) is disodium;(2S)-2-acetamidobutanedioate.
What is the SMILES notation for disodium;(2S)-2-acetamidobutanedioate?
The canonical SMILES for disodium;(2S)-2-acetamidobutanedioate is CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-acetamidobutanedioate?
The InChIKey is XZRVORFJVUCJLI-FHNDMYTFSA-L. The full InChI is InChI=1S/C6H9NO5.2Na/c1-3(8)7-4(6(11)12)2-5(9)10;;/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12);;/q;2*+1/p-2/t4-;;/m0../s1.
What are the key properties of disodium;(2S)-2-acetamidobutanedioate?
disodium;(2S)-2-acetamidobutanedioate has a molecular weight of 219.10 g/mol, XLogP of -9.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-acetamidobutanedioate is sourced from PubChem (CID 15234609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).