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

C15H19N5O4 — CID 119361509

IUPAC(2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCc1nc(-c2ncccn2)no1)C(=O)O
InChIInChI=1S/C15H19N5O4/c1-9(2)8-10(15(22)23)18-11(21)4-5-12-19-14(20-24-12)13-16-6-3-7-17-13/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,18,21)(H,22,23)/t10-/m0/s1
InChIKeyBZEHXEUZFAGXPU-JTQLQIEISA-N
MW333.35 g/mol
LogP1.07
Rot. Bonds8

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

(2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid (PubChem CID 119361509) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
PubChem CID119361509
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name(2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCc1nc(-c2ncccn2)no1)C(=O)O
InChIInChI=1S/C15H19N5O4/c1-9(2)8-10(15(22)23)18-11(21)4-5-12-19-14(20-24-12)13-16-6-3-7-17-13/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,18,21)(H,22,23)/t10-/m0/s1
InChIKeyBZEHXEUZFAGXPU-JTQLQIEISA-N
XLogP1.07
TPSA131.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-4-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119363928
(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
(2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 61154132
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
4-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119188464
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid
CID 119188396
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
N,4-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
CID 55751216
(2R)-4-methyl-2-[4-(3-propyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
CID 119364174
5-phenyl-4-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 120546713
2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 119223600

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid (CID 119361509) is (2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)CCc1nc(-c2ncccn2)no1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
The InChIKey is BZEHXEUZFAGXPU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N5O4/c1-9(2)8-10(15(22)23)18-11(21)4-5-12-19-14(20-24-12)13-16-6-3-7-17-13/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,18,21)(H,22,23)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
(2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid has a molecular weight of 333.35 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119361509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).