diacetyl (2S)-2-aminobutanedioate

C8H11NO6 — CID 57235306

IUPACdiacetyl (2S)-2-aminobutanedioate
SMILESCC(=O)OC(=O)C[C@H](N)C(=O)OC(C)=O
InChIInChI=1S/C8H11NO6/c1-4(10)14-7(12)3-6(9)8(13)15-5(2)11/h6H,3,9H2,1-2H3/t6-/m0/s1
InChIKeyOBSCRZOHNLAIEU-LURJTMIESA-N
MW217.18 g/mol
LogP-1.12
Rot. Bonds3

About diacetyl (2S)-2-aminobutanedioate

diacetyl (2S)-2-aminobutanedioate (PubChem CID 57235306) has the molecular formula C8H11NO6 and a molecular weight of 217.18 g/mol. Its IUPAC name is diacetyl (2S)-2-aminobutanedioate.

Molecular Properties

Compound Namediacetyl (2S)-2-aminobutanedioate
PubChem CID57235306
Molecular FormulaC8H11NO6
Molecular Weight217.18 g/mol
Exact Mass217.06
IUPAC Namediacetyl (2S)-2-aminobutanedioate
SMILESCC(=O)OC(=O)C[C@H](N)C(=O)OC(C)=O
InChIInChI=1S/C8H11NO6/c1-4(10)14-7(12)3-6(9)8(13)15-5(2)11/h6H,3,9H2,1-2H3/t6-/m0/s1
InChIKeyOBSCRZOHNLAIEU-LURJTMIESA-N
XLogP-1.12
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678
diacetyl (2S)-2-aminopentanedioate
CID 57203274
disodium;diacetyl 2-hydroxybutanedioate;hydride
CID 175235846
1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
bis[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-2-aminobutanedioate
CID 57308411
sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188
acetyl (2R)-2-amino-4-sulfanylbutanoate
CID 87669998
bis(2-chloroacetyl) (2S)-2-aminobutanedioate
CID 57149037
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245
3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid
CID 87196678

Frequently Asked Questions

What is the IUPAC name of diacetyl (2S)-2-aminobutanedioate?
The IUPAC name of diacetyl (2S)-2-aminobutanedioate (CID 57235306) is diacetyl (2S)-2-aminobutanedioate.
What is the SMILES notation for diacetyl (2S)-2-aminobutanedioate?
The canonical SMILES for diacetyl (2S)-2-aminobutanedioate is CC(=O)OC(=O)C[C@H](N)C(=O)OC(C)=O.
What is the InChIKey of diacetyl (2S)-2-aminobutanedioate?
The InChIKey is OBSCRZOHNLAIEU-LURJTMIESA-N. The full InChI is InChI=1S/C8H11NO6/c1-4(10)14-7(12)3-6(9)8(13)15-5(2)11/h6H,3,9H2,1-2H3/t6-/m0/s1.
What are the key properties of diacetyl (2S)-2-aminobutanedioate?
diacetyl (2S)-2-aminobutanedioate has a molecular weight of 217.18 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyl (2S)-2-aminobutanedioate is sourced from PubChem (CID 57235306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).