tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate

C15H18Cr2N6O12S3 — CID 173435867

IUPACtris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate
SMILESN[C@@H](CC(=O)O)C(=O)[O-].N[C@@H](CC(=O)O)C(=O)[O-].N[C@@H](CC(=O)O)C(=O)[O-].[Cr+3].[Cr+3].[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/3C4H7NO4.3CNS.2Cr/c3*5-2(4(8)9)1-3(6)7;3*2-1-3;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;;;;/q;;;3*-1;2*+3/p-3/t3*2-;;;;;/m000...../s1
InChIKeyMCSPRRLJXDJBDY-LIRAUTEPSA-K
MW674.53 g/mol
LogP-5.41
Rot. Bonds9

About tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate

tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate (PubChem CID 173435867) has the molecular formula C15H18Cr2N6O12S3 and a molecular weight of 674.53 g/mol. Its IUPAC name is tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate.

Molecular Properties

Compound Nametris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate
PubChem CID173435867
Molecular FormulaC15H18Cr2N6O12S3
Molecular Weight674.53 g/mol
Exact Mass673.90
IUPAC Nametris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate
SMILESN[C@@H](CC(=O)O)C(=O)[O-].N[C@@H](CC(=O)O)C(=O)[O-].N[C@@H](CC(=O)O)C(=O)[O-].[Cr+3].[Cr+3].[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/3C4H7NO4.3CNS.2Cr/c3*5-2(4(8)9)1-3(6)7;3*2-1-3;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;;;;/q;;;3*-1;2*+3/p-3/t3*2-;;;;;/m000...../s1
InChIKeyMCSPRRLJXDJBDY-LIRAUTEPSA-K
XLogP-5.41
TPSA377.25 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.53
LogP ≤ 5-5.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);tris((2S)-2-amino-5-hydroxy-5-oxopentanoate);bis(chromium(3+))
CID 173192312
disodium;(2S)-2-amino-4-hydroxy-4-oxobutanoate;(2S)-2-amino-5-hydroxy-5-oxopentanoate
CID 131731808
2-aminobutanedioate;2-aminobutanedioic acid;zinc;hydrate
CID 159874937
magnesium;dipotassium;bis((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis((3S)-3-amino-4-hydroxy-4-oxobutanoate)
CID 138395383
magnesium;dipotassium;bis((2S)-2-aminobutanedioate);bis((2S)-2-aminobutanedioic acid)
CID 170852732
potassium;(2S)-2-amino-4-hydroxy-4-oxobutanoate;2-(methylamino)acetic acid
CID 87238966
2-aminobutanedioate
CID 4519554
calcium;2-aminobutanedioic acid;carbonate
CID 174334285
tris(2-aminobutanedioate);bis(iron(3+))
CID 74401448
CID 21127296
CID 21127296
dicesium;(2S)-2-aminobutanedioate
CID 11639845
disodium;2-aminobutanedioate
CID 172873588

Frequently Asked Questions

What is the IUPAC name of tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate?
The IUPAC name of tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate (CID 173435867) is tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate.
What is the SMILES notation for tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate?
The canonical SMILES for tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate is N[C@@H](CC(=O)O)C(=O)[O-].N[C@@H](CC(=O)O)C(=O)[O-].N[C@@H](CC(=O)O)C(=O)[O-].[Cr+3].[Cr+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate?
The InChIKey is MCSPRRLJXDJBDY-LIRAUTEPSA-K. The full InChI is InChI=1S/3C4H7NO4.3CNS.2Cr/c3*5-2(4(8)9)1-3(6)7;3*2-1-3;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;;;;/q;;;3*-1;2*+3/p-3/t3*2-;;;;;/m000...../s1.
What are the key properties of tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate?
tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate has a molecular weight of 674.53 g/mol, XLogP of -5.41, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S)-2-amino-4-hydroxy-4-oxobutanoate);bis(chromium(3+));triisothiocyanate is sourced from PubChem (CID 173435867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).