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

C16H19N3O4 — CID 119165693

IUPAC2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid
SMILESCc1noc(CCCC(=O)NC(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C16H19N3O4/c1-11-17-15(23-19-11)9-5-8-14(20)18-13(16(21)22)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyNCRSLQRMRYPZFY-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.51
Rot. Bonds8

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

2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid (PubChem CID 119165693) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid
PubChem CID119165693
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid
SMILESCc1noc(CCCC(=O)NC(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C16H19N3O4/c1-11-17-15(23-19-11)9-5-8-14(20)18-13(16(21)22)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyNCRSLQRMRYPZFY-UHFFFAOYSA-N
XLogP1.51
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-2-phenylacetic acid
CID 119372360
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]hexanoic acid
CID 43469726
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
N-(3-hydroxy-3-phenylpropyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 111471932
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid (CID 119165693) is 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid is Cc1noc(CCCC(=O)NC(Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid?
The InChIKey is NCRSLQRMRYPZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11-17-15(23-19-11)9-5-8-14(20)18-13(16(21)22)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid?
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119165693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).