(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid

C11H17N3O6 — CID 107828246

IUPAC(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H17N3O6/c1-2-7-9(17)13-8(16)5-14(7)11(20)12-6(3-4-15)10(18)19/h6-7,15H,2-5H2,1H3,(H,12,20)(H,18,19)(H,13,16,17)/t6-,7?/m0/s1
InChIKeyVBGLZNXUNJXISZ-PKPIPKONSA-N
MW287.27 g/mol
LogP-1.73
Rot. Bonds5

About (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid

(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid (PubChem CID 107828246) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
PubChem CID107828246
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H17N3O6/c1-2-7-9(17)13-8(16)5-14(7)11(20)12-6(3-4-15)10(18)19/h6-7,15H,2-5H2,1H3,(H,12,20)(H,18,19)(H,13,16,17)/t6-,7?/m0/s1
InChIKeyVBGLZNXUNJXISZ-PKPIPKONSA-N
XLogP-1.73
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 66068025
(2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966378
(2R)-2-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]pentanoic acid
CID 107566992
2-ethyl-3,5-dioxo-N-propylpiperazine-1-carboxamide
CID 66068741
5-amino-2-[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 66076222
3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid
CID 66067830
(2S)-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107826455
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 66069555
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
CID 66067037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid (CID 107828246) is (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid is CCC1C(=O)NC(=O)CN1C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid?
The InChIKey is VBGLZNXUNJXISZ-PKPIPKONSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-2-7-9(17)13-8(16)5-14(7)11(20)12-6(3-4-15)10(18)19/h6-7,15H,2-5H2,1H3,(H,12,20)(H,18,19)(H,13,16,17)/t6-,7?/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid has a molecular weight of 287.27 g/mol, XLogP of -1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107828246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).