2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid

C14H17N3O3 — CID 60839651

IUPAC2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1noc(-c2ccccc2)n1
InChIInChI=1S/C14H17N3O3/c1-10(2)17(9-13(18)19)8-12-15-14(20-16-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyRALMKFFTLRLTJG-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.03
Rot. Bonds6

About 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid

2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid (PubChem CID 60839651) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid
PubChem CID60839651
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1noc(-c2ccccc2)n1
InChIInChI=1S/C14H17N3O3/c1-10(2)17(9-13(18)19)8-12-15-14(20-16-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyRALMKFFTLRLTJG-UHFFFAOYSA-N
XLogP2.03
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]propan-1-ol
CID 62020853
2-[tert-butyl-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino]acetic acid
CID 79263003
2-[(5-phenyl-1,2-oxazol-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60840315
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid
CID 43442524
2-[ethyl-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 62819926
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 66138702
3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid
CID 60833768
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688
2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetamide
CID 71279247
(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid
CID 59944372
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-2-amine
CID 66219467
3-[ethyl-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino]propan-1-ol
CID 115666486

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid (CID 60839651) is 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)Cc1noc(-c2ccccc2)n1.
What is the InChIKey of 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is RALMKFFTLRLTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(2)17(9-13(18)19)8-12-15-14(20-16-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid?
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 275.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60839651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).