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

C20H27N3O4 — CID 119361173

IUPAC(2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1)C(=O)O
InChIInChI=1S/C20H27N3O4/c1-12(2)11-16(20(25)26)21-17(24)9-10-18-22-19(23-27-18)15-7-5-14(6-8-15)13(3)4/h5-8,12-13,16H,9-11H2,1-4H3,(H,21,24)(H,25,26)/t16-/m0/s1
InChIKeyDUGYQPZAPQNMGU-INIZCTEOSA-N
MW373.45 g/mol
LogP3.41
Rot. Bonds9

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

(2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid (PubChem CID 119361173) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
PubChem CID119361173
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1)C(=O)O
InChIInChI=1S/C20H27N3O4/c1-12(2)11-16(20(25)26)21-17(24)9-10-18-22-19(23-27-18)15-7-5-14(6-8-15)13(3)4/h5-8,12-13,16H,9-11H2,1-4H3,(H,21,24)(H,25,26)/t16-/m0/s1
InChIKeyDUGYQPZAPQNMGU-INIZCTEOSA-N
XLogP3.41
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 119223600
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 51065244
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid
CID 119188396
(2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119361509
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 100762308
4-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119188464
(2R)-4-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119363928
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
(2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 61154132
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 18148189
5-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
CID 119234607

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid (CID 119361173) is (2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid?
The InChIKey is DUGYQPZAPQNMGU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-12(2)11-16(20(25)26)21-17(24)9-10-18-22-19(23-27-18)15-7-5-14(6-8-15)13(3)4/h5-8,12-13,16H,9-11H2,1-4H3,(H,21,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid?
(2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid has a molecular weight of 373.45 g/mol, XLogP of 3.41, 9 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-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 119361173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).