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

C11H17N3O6 — CID 104966378

IUPAC(2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C11H17N3O6/c1-3-6-9(17)12-7(16)4-14(6)11(20)13-8(5(2)15)10(18)19/h5-6,8,15H,3-4H2,1-2H3,(H,13,20)(H,18,19)(H,12,16,17)/t5-,6?,8+/m1/s1
InChIKeyDULCFIVGKLOXRP-UHFKNVDDSA-N
MW287.27 g/mol
LogP-1.73
Rot. Bonds4

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

(2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 104966378) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is (2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID104966378
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name(2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C11H17N3O6/c1-3-6-9(17)12-7(16)4-14(6)11(20)13-8(5(2)15)10(18)19/h5-6,8,15H,3-4H2,1-2H3,(H,13,20)(H,18,19)(H,12,16,17)/t5-,6?,8+/m1/s1
InChIKeyDULCFIVGKLOXRP-UHFKNVDDSA-N
XLogP-1.73
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
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'}

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Related Compounds

(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107828246
(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 66068025
2-ethyl-3,5-dioxo-N-propylpiperazine-1-carboxamide
CID 66068741
4-(2,3-dimethylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66069304
3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid
CID 66067830
4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 79026797
2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid
CID 66068985
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
CID 66067037
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-[(2R)-2-amino-4-methylpentanoyl]-3-ethylpiperazine-2,6-dione
CID 104903657

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid (CID 104966378) is (2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid is CCC1C(=O)NC(=O)CN1C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is DULCFIVGKLOXRP-UHFKNVDDSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-3-6-9(17)12-7(16)4-14(6)11(20)13-8(5(2)15)10(18)19/h5-6,8,15H,3-4H2,1-2H3,(H,13,20)(H,18,19)(H,12,16,17)/t5-,6?,8+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 287.27 g/mol, XLogP of -1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).