(2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid

C11H17NO6 — CID 87663491

IUPAC(2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid
SMILESCC(C)CC(=O)C(=O)OC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C11H17NO6/c1-6(2)5-8(13)11(17)18-9(14)4-3-7(12)10(15)16/h6-7H,3-5,12H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyXBGZJSFGSUZGRS-ZETCQYMHSA-N
MW259.26 g/mol
LogP-0.14
Rot. Bonds7

About (2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid

(2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid (PubChem CID 87663491) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid
PubChem CID87663491
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid
SMILESCC(C)CC(=O)C(=O)OC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C11H17NO6/c1-6(2)5-8(13)11(17)18-9(14)4-3-7(12)10(15)16/h6-7H,3-5,12H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyXBGZJSFGSUZGRS-ZETCQYMHSA-N
XLogP-0.14
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-(2-hydroxypropanoyloxy)-5-oxopentanoic acid;chromium
CID 174924708
disodium;(2S)-2-amino-5-[(4S)-4-amino-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-5-oxopentanoyl]oxy-5-oxopentanoic acid;hydride
CID 173377229
(2S)-2-amino-5-(1-carboxyethoxy)-5-oxopentanoic acid
CID 54458839
(2S)-2-amino-5-(4-carboxybutanoyloxy)-5-oxopentanoic acid
CID 175510261
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
(2S)-2,6-diamino-5,6-dioxohexanoic acid
CID 54015082
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S)-2-amino-5-methylsulfonyloxy-5-oxopentanoic acid
CID 87765062
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
CID 175545509
(2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid
CID 174341310
(2S)-2-amino-5-dihydroxysilyloxy-5-oxopentanoic acid
CID 175519244

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid (CID 87663491) is (2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid is CC(C)CC(=O)C(=O)OC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid?
The InChIKey is XBGZJSFGSUZGRS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17NO6/c1-6(2)5-8(13)11(17)18-9(14)4-3-7(12)10(15)16/h6-7H,3-5,12H2,1-2H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid?
(2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid has a molecular weight of 259.26 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(4-methyl-2-oxopentanoyl)oxy-5-oxopentanoic acid is sourced from PubChem (CID 87663491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).