disulfo (2S)-2-aminobutanedioate

C4H7NO10S2 — CID 174850638

IUPACdisulfo (2S)-2-aminobutanedioate
SMILESN[C@@H](CC(=O)OS(=O)(=O)O)C(=O)OS(=O)(=O)O
InChIInChI=1S/C4H7NO10S2/c5-2(4(7)15-17(11,12)13)1-3(6)14-16(8,9)10/h2H,1,5H2,(H,8,9,10)(H,11,12,13)/t2-/m0/s1
InChIKeyNRLZEOKVCNTERQ-REOHCLBHSA-N
MW293.23 g/mol
LogP-2.60
Rot. Bonds5

About disulfo (2S)-2-aminobutanedioate

disulfo (2S)-2-aminobutanedioate (PubChem CID 174850638) has the molecular formula C4H7NO10S2 and a molecular weight of 293.23 g/mol. Its IUPAC name is disulfo (2S)-2-aminobutanedioate.

Molecular Properties

Compound Namedisulfo (2S)-2-aminobutanedioate
PubChem CID174850638
Molecular FormulaC4H7NO10S2
Molecular Weight293.23 g/mol
Exact Mass292.95
IUPAC Namedisulfo (2S)-2-aminobutanedioate
SMILESN[C@@H](CC(=O)OS(=O)(=O)O)C(=O)OS(=O)(=O)O
InChIInChI=1S/C4H7NO10S2/c5-2(4(7)15-17(11,12)13)1-3(6)14-16(8,9)10/h2H,1,5H2,(H,8,9,10)(H,11,12,13)/t2-/m0/s1
InChIKeyNRLZEOKVCNTERQ-REOHCLBHSA-N
XLogP-2.60
TPSA187.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sulfo (2S)-2,5-diamino-5-oxopentanoate
CID 174388300
azane;sulfo 2-aminoacetate
CID 173374535
4-oxo-3-sulfo-4-sulfooxybutanoic acid
CID 57247480
dimethyl (2R)-2-aminobutanedioate
CID 6994535
dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride
CID 175079208
bis(prop-2-enyl) 2-aminobutanedioate
CID 3883747
diacetyl (2S)-2-aminobutanedioate
CID 57235306
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid
CID 174360579
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
bis[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-2-aminobutanedioate
CID 57308411
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245

Frequently Asked Questions

What is the IUPAC name of disulfo (2S)-2-aminobutanedioate?
The IUPAC name of disulfo (2S)-2-aminobutanedioate (CID 174850638) is disulfo (2S)-2-aminobutanedioate.
What is the SMILES notation for disulfo (2S)-2-aminobutanedioate?
The canonical SMILES for disulfo (2S)-2-aminobutanedioate is N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)OS(=O)(=O)O.
What is the InChIKey of disulfo (2S)-2-aminobutanedioate?
The InChIKey is NRLZEOKVCNTERQ-REOHCLBHSA-N. The full InChI is InChI=1S/C4H7NO10S2/c5-2(4(7)15-17(11,12)13)1-3(6)14-16(8,9)10/h2H,1,5H2,(H,8,9,10)(H,11,12,13)/t2-/m0/s1.
What are the key properties of disulfo (2S)-2-aminobutanedioate?
disulfo (2S)-2-aminobutanedioate has a molecular weight of 293.23 g/mol, XLogP of -2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disulfo (2S)-2-aminobutanedioate is sourced from PubChem (CID 174850638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).