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

C15H22N6O7 — CID 122542141

IUPAC(2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@H](c1nnc(N2CC(=O)NCC2=O)o1)C(C)C)C(=O)O
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)/t7?,10-,11-/m0/s1
InChIKeyNNFIRECTQIBTNA-KYDCKOQZSA-N
MW398.38 g/mol
LogP-1.64
Rot. Bonds7

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

(2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 122542141) has the molecular formula C15H22N6O7 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID122542141
Molecular FormulaC15H22N6O7
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name(2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@H](c1nnc(N2CC(=O)NCC2=O)o1)C(C)C)C(=O)O
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)/t7?,10-,11-/m0/s1
InChIKeyNNFIRECTQIBTNA-KYDCKOQZSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 122542141) is (2S)-2-[[(1S)-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 (2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=O)N[C@H](c1nnc(N2CC(=O)NCC2=O)o1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is NNFIRECTQIBTNA-KYDCKOQZSA-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)/t7?,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S)-2-[[(1S)-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 (2S)-2-[[(1S)-1-[5-(2,5-dioxopiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 122542141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).