(2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid

C12H20N2O6 — CID 11281081

IUPAC(2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid
SMILESCCN(CC)C(=O)C(=O)COC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-3-14(4-2)11(17)9(15)7-20-10(16)6-5-8(13)12(18)19/h8H,3-7,13H2,1-2H3,(H,18,19)/t8-/m0/s1
InChIKeyKWURHBPZKBEQST-QMMMGPOBSA-N
MW288.30 g/mol
LogP-0.84
Rot. Bonds9

About (2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid

(2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid (PubChem CID 11281081) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid
PubChem CID11281081
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name(2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid
SMILESCCN(CC)C(=O)C(=O)COC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-3-14(4-2)11(17)9(15)7-20-10(16)6-5-8(13)12(18)19/h8H,3-7,13H2,1-2H3,(H,18,19)/t8-/m0/s1
InChIKeyKWURHBPZKBEQST-QMMMGPOBSA-N
XLogP-0.84
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid
CID 174972982
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
(2S)-2-amino-5-ethoxy-5-oxopentanoate;hydrochloride
CID 91975022
(2S)-2-amino-5-(1-carboxyethoxy)-5-oxopentanoic acid
CID 54458839
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
dipotassium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175019891
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride
CID 11162833
(2S)-2-amino-5-(cyanomethoxy)-5-oxopentanoic acid
CID 87638032
(2S)-2-amino-5-methylsulfonyloxy-5-oxopentanoic acid
CID 87765062
potassium;sodium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175396925

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid (CID 11281081) is (2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid is CCN(CC)C(=O)C(=O)COC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid?
The InChIKey is KWURHBPZKBEQST-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-3-14(4-2)11(17)9(15)7-20-10(16)6-5-8(13)12(18)19/h8H,3-7,13H2,1-2H3,(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid?
(2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid has a molecular weight of 288.30 g/mol, XLogP of -0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid is sourced from PubChem (CID 11281081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).