2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid

C15H22N6O7 — CID 134255544

IUPAC2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(C)C(NC(=O)NC(C(=O)O)C(C)O)c1nnc(N2CC(=O)NCC2=O)o1
InChIInChI=1S/C15H22N6O7/c1-6(2)10(17-14(27)18-11(7(3)22)13(25)26)12-19-20-15(28-12)21-5-8(23)16-4-9(21)24/h6-7,10-11,22H,4-5H2,1-3H3,(H,16,23)(H,25,26)(H2,17,18,27)
InChIKeyNNFIRECTQIBTNA-UHFFFAOYSA-N
MW398.38 g/mol
LogP-1.64
Rot. Bonds7

About 2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid

2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134255544) has the molecular formula C15H22N6O7 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID134255544
Molecular FormulaC15H22N6O7
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(C)C(NC(=O)NC(C(=O)O)C(C)O)c1nnc(N2CC(=O)NCC2=O)o1
InChIInChI=1S/C15H22N6O7/c1-6(2)10(17-14(27)18-11(7(3)22)13(25)26)12-19-20-15(28-12)21-5-8(23)16-4-9(21)24/h6-7,10-11,22H,4-5H2,1-3H3,(H,16,23)(H,25,26)(H2,17,18,27)
InChIKeyNNFIRECTQIBTNA-UHFFFAOYSA-N
XLogP-1.64
TPSA186.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 134255544) is 2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid is CC(C)C(NC(=O)NC(C(=O)O)C(C)O)c1nnc(N2CC(=O)NCC2=O)o1.
What is the InChIKey of 2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is NNFIRECTQIBTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O7/c1-6(2)10(17-14(27)18-11(7(3)22)13(25)26)12-19-20-15(28-12)21-5-8(23)16-4-9(21)24/h6-7,10-11,22H,4-5H2,1-3H3,(H,16,23)(H,25,26)(H2,17,18,27).
What are the key properties of 2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid?
2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 398.38 g/mol, XLogP of -1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134255544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).