diacetyl (2S)-2-aminopentanedioate

C9H13NO6 — CID 57203274

IUPACdiacetyl (2S)-2-aminopentanedioate
SMILESCC(=O)OC(=O)CC[C@H](N)C(=O)OC(C)=O
InChIInChI=1S/C9H13NO6/c1-5(11)15-8(13)4-3-7(10)9(14)16-6(2)12/h7H,3-4,10H2,1-2H3/t7-/m0/s1
InChIKeyWXTNYUCRVLGGNF-ZETCQYMHSA-N
MW231.20 g/mol
LogP-0.73
Rot. Bonds4

About diacetyl (2S)-2-aminopentanedioate

diacetyl (2S)-2-aminopentanedioate (PubChem CID 57203274) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is diacetyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Namediacetyl (2S)-2-aminopentanedioate
PubChem CID57203274
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Namediacetyl (2S)-2-aminopentanedioate
SMILESCC(=O)OC(=O)CC[C@H](N)C(=O)OC(C)=O
InChIInChI=1S/C9H13NO6/c1-5(11)15-8(13)4-3-7(10)9(14)16-6(2)12/h7H,3-4,10H2,1-2H3/t7-/m0/s1
InChIKeyWXTNYUCRVLGGNF-ZETCQYMHSA-N
XLogP-0.73
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.73
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

diacetyl (2S)-2-aminobutanedioate
CID 57235306
acetyl (2R)-2-amino-4-sulfanylbutanoate
CID 87669998
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate
CID 91277760
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
acetyl (4S)-4-methyl-5-sulfanylpentanoate
CID 174690717
acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate
CID 174588605
acetyl 4-methyl-5-sulfanylhexanoate
CID 174588595
disodium;(2S)-2-amino-5-[(4S)-4-amino-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-5-oxopentanoyl]oxy-5-oxopentanoic acid;hydride
CID 173377229
sodium;diacetyl butanedioate;hydride
CID 173377512

Frequently Asked Questions

What is the IUPAC name of diacetyl (2S)-2-aminopentanedioate?
The IUPAC name of diacetyl (2S)-2-aminopentanedioate (CID 57203274) is diacetyl (2S)-2-aminopentanedioate.
What is the SMILES notation for diacetyl (2S)-2-aminopentanedioate?
The canonical SMILES for diacetyl (2S)-2-aminopentanedioate is CC(=O)OC(=O)CC[C@H](N)C(=O)OC(C)=O.
What is the InChIKey of diacetyl (2S)-2-aminopentanedioate?
The InChIKey is WXTNYUCRVLGGNF-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO6/c1-5(11)15-8(13)4-3-7(10)9(14)16-6(2)12/h7H,3-4,10H2,1-2H3/t7-/m0/s1.
What are the key properties of diacetyl (2S)-2-aminopentanedioate?
diacetyl (2S)-2-aminopentanedioate has a molecular weight of 231.20 g/mol, XLogP of -0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 57203274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).