3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid

C20H19N3O5 — CID 108803287

IUPAC3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid
SMILESCc1ccc2onc(CC(=O)Nc3ccc(C(=O)NCCC(=O)O)cc3)c2c1
InChIInChI=1S/C20H19N3O5/c1-12-2-7-17-15(10-12)16(23-28-17)11-18(24)22-14-5-3-13(4-6-14)20(27)21-9-8-19(25)26/h2-7,10H,8-9,11H2,1H3,(H,21,27)(H,22,24)(H,25,26)
InChIKeyBJXYKMBQRKKRID-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.52
Rot. Bonds7

About 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid (PubChem CID 108803287) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid
PubChem CID108803287
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid
SMILESCc1ccc2onc(CC(=O)Nc3ccc(C(=O)NCCC(=O)O)cc3)c2c1
InChIInChI=1S/C20H19N3O5/c1-12-2-7-17-15(10-12)16(23-28-17)11-18(24)22-14-5-3-13(4-6-14)20(27)21-9-8-19(25)26/h2-7,10H,8-9,11H2,1H3,(H,21,27)(H,22,24)(H,25,26)
InChIKeyBJXYKMBQRKKRID-UHFFFAOYSA-N
XLogP2.52
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 22519775
propyl 4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108803227
N-ethyl-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108790457
N-(3-aminopropyl)-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108790505
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(2-methylphenyl)acetamide
CID 22519860
2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
CID 108803274
N-[2-(2-hydroxyethoxy)ethyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108790464
2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 108803235
N-[(4-chlorophenyl)methyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 22519867
2-(5-methyl-1,2-benzoxazol-3-yl)-N-pyridin-2-ylacetamide
CID 22519774
N-[4-(cyclohexylsulfamoyl)phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108803241
methyl 4-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108804334

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid (CID 108803287) is 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid is Cc1ccc2onc(CC(=O)Nc3ccc(C(=O)NCCC(=O)O)cc3)c2c1.
What is the InChIKey of 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is BJXYKMBQRKKRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12-2-7-17-15(10-12)16(23-28-17)11-18(24)22-14-5-3-13(4-6-14)20(27)21-9-8-19(25)26/h2-7,10H,8-9,11H2,1H3,(H,21,27)(H,22,24)(H,25,26).
What are the key properties of 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 381.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 108803287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).