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

C16H20N4O4 — CID 97337273

IUPAC(3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
SMILESCC[C@@](C)(CC(=O)O)NC(=O)CCc1nc(-c2ccccn2)no1
InChIInChI=1S/C16H20N4O4/c1-3-16(2,10-14(22)23)19-12(21)7-8-13-18-15(20-24-13)11-6-4-5-9-17-11/h4-6,9H,3,7-8,10H2,1-2H3,(H,19,21)(H,22,23)/t16-/m0/s1
InChIKeyDEMVGXGCQCFCKX-INIZCTEOSA-N
MW332.36 g/mol
LogP1.82
Rot. Bonds8

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

(3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid (PubChem CID 97337273) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
PubChem CID97337273
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
SMILESCC[C@@](C)(CC(=O)O)NC(=O)CCc1nc(-c2ccccn2)no1
InChIInChI=1S/C16H20N4O4/c1-3-16(2,10-14(22)23)19-12(21)7-8-13-18-15(20-24-13)11-6-4-5-9-17-11/h4-6,9H,3,7-8,10H2,1-2H3,(H,19,21)(H,22,23)/t16-/m0/s1
InChIKeyDEMVGXGCQCFCKX-INIZCTEOSA-N
XLogP1.82
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide;dihydrochloride
CID 119608011
N-pyridin-2-yl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 86980596
N-methylsulfonyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 47269714
(2R)-4-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119363928
N-(4-butylphenyl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 86980573
[2-(methylamino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 46459126
N-(4-propan-2-ylphenyl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39892908
N,N-dipropyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 78869082
4-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 38767965
2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 81223443
methyl 3-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
CID 78867875
N-[1-(2-methoxyphenyl)propyl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46432396

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
The IUPAC name of (3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid (CID 97337273) is (3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid is CC[C@@](C)(CC(=O)O)NC(=O)CCc1nc(-c2ccccn2)no1.
What is the InChIKey of (3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
The InChIKey is DEMVGXGCQCFCKX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-3-16(2,10-14(22)23)19-12(21)7-8-13-18-15(20-24-13)11-6-4-5-9-17-11/h4-6,9H,3,7-8,10H2,1-2H3,(H,19,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid?
(3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid has a molecular weight of 332.36 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 97337273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).