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

C12H19N3O4 — CID 61154132

IUPAC(2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
SMILESCc1noc(CCC(=O)N[C@@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C12H19N3O4/c1-7(2)6-9(12(17)18)14-10(16)4-5-11-13-8(3)15-19-11/h7,9H,4-6H2,1-3H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyFBADQZTZYLRKGQ-VIFPVBQESA-N
MW269.30 g/mol
LogP0.93
Rot. Bonds7

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

(2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid (PubChem CID 61154132) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
PubChem CID61154132
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
SMILESCc1noc(CCC(=O)N[C@@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C12H19N3O4/c1-7(2)6-9(12(17)18)14-10(16)4-5-11-13-8(3)15-19-11/h7,9H,4-6H2,1-3H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyFBADQZTZYLRKGQ-VIFPVBQESA-N
XLogP0.93
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119188464
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]hexanoic acid
CID 43469726
(2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119361509
(2R)-4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 78977210
(2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
CID 119361173
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 51065244
(2R)-4-methyl-2-[4-(3-propyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
CID 119364174
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
(2R)-4-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119363928
N-(2-hydroxy-4-methylpentyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 103771595
(2R)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-4-methylpentanoic acid
CID 78975515
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 86917615

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid (CID 61154132) is (2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid is Cc1noc(CCC(=O)N[C@@H](CC(C)C)C(=O)O)n1.
What is the InChIKey of (2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
The InChIKey is FBADQZTZYLRKGQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7(2)6-9(12(17)18)14-10(16)4-5-11-13-8(3)15-19-11/h7,9H,4-6H2,1-3H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
(2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 61154132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).