(2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid

C13H21N3O4 — CID 119193842

IUPAC(2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCCc1nc(C)no1)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-4-8(2)12(13(18)19)15-10(17)6-5-7-11-14-9(3)16-20-11/h8,12H,4-7H2,1-3H3,(H,15,17)(H,18,19)/t8-,12-/m0/s1
InChIKeyXDRIZAJBTWVXDZ-UFBFGSQYSA-N
MW283.33 g/mol
LogP1.32
Rot. Bonds8

About (2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid (PubChem CID 119193842) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
PubChem CID119193842
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCCc1nc(C)no1)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-4-8(2)12(13(18)19)15-10(17)6-5-7-11-14-9(3)16-20-11/h8,12H,4-7H2,1-3H3,(H,15,17)(H,18,19)/t8-,12-/m0/s1
InChIKeyXDRIZAJBTWVXDZ-UFBFGSQYSA-N
XLogP1.32
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid (CID 119193842) is (2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)CCCc1nc(C)no1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid?
The InChIKey is XDRIZAJBTWVXDZ-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-8(2)12(13(18)19)15-10(17)6-5-7-11-14-9(3)16-20-11/h8,12H,4-7H2,1-3H3,(H,15,17)(H,18,19)/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid is sourced from PubChem (CID 119193842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).