2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid

C14H15N3O5 — CID 122099641

IUPAC2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid
SMILESCc1noc(COc2ccc(NC(=O)C(C)C(=O)O)cc2)n1
InChIInChI=1S/C14H15N3O5/c1-8(14(19)20)13(18)16-10-3-5-11(6-4-10)21-7-12-15-9(2)17-22-12/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyUJKFGROFKIIYSN-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.62
Rot. Bonds6

About 2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid

2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid (PubChem CID 122099641) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid
PubChem CID122099641
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid
SMILESCc1noc(COc2ccc(NC(=O)C(C)C(=O)O)cc2)n1
InChIInChI=1S/C14H15N3O5/c1-8(14(19)20)13(18)16-10-3-5-11(6-4-10)21-7-12-15-9(2)17-22-12/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyUJKFGROFKIIYSN-UHFFFAOYSA-N
XLogP1.62
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-methyl-N-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]pentanamide
CID 119782500
2-amino-N-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]acetamide;hydrochloride
CID 119322902
2-amino-2-methyl-N-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]propanamide
CID 119322899
1-amino-N-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119782475
1-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 43503686
3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 60718376
1-ethoxy-N-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]cyclopentane-1-carboxamide
CID 100639318
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-phenylmethanone
CID 18165734
N-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-1,3-thiazolidine-4-carboxamide
CID 119322891
3-amino-2-methyl-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]butanamide
CID 120500670
4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butan-2-amine
CID 60879201
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid (CID 122099641) is 2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid is Cc1noc(COc2ccc(NC(=O)C(C)C(=O)O)cc2)n1.
What is the InChIKey of 2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid?
The InChIKey is UJKFGROFKIIYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-8(14(19)20)13(18)16-10-3-5-11(6-4-10)21-7-12-15-9(2)17-22-12/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid?
2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid has a molecular weight of 305.29 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 122099641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).