(2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid

C16H19N3O4S — CID 97074248

IUPAC(2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(CSCC(=O)N[C@](C)(Cc2ccccc2)C(=O)O)no1
InChIInChI=1S/C16H19N3O4S/c1-11-17-13(19-23-11)9-24-10-14(20)18-16(2,15(21)22)8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,18,20)(H,21,22)/t16-/m1/s1
InChIKeyAIFZMOXYCGCEMG-MRXNPFEDSA-N
MW349.41 g/mol
LogP1.81
Rot. Bonds8

About (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid

(2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 97074248) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID97074248
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(CSCC(=O)N[C@](C)(Cc2ccccc2)C(=O)O)no1
InChIInChI=1S/C16H19N3O4S/c1-11-17-13(19-23-11)9-24-10-14(20)18-16(2,15(21)22)8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,18,20)(H,21,22)/t16-/m1/s1
InChIKeyAIFZMOXYCGCEMG-MRXNPFEDSA-N
XLogP1.81
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid (CID 97074248) is (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid is Cc1nc(CSCC(=O)N[C@](C)(Cc2ccccc2)C(=O)O)no1.
What is the InChIKey of (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is AIFZMOXYCGCEMG-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11-17-13(19-23-11)9-24-10-14(20)18-16(2,15(21)22)8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,18,20)(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid?
(2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 349.41 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 97074248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).