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

C11H12N2O3 — CID 83837550

IUPAC2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
SMILESCc1cccc2oc(NC(C)C(=O)O)nc12
InChIInChI=1S/C11H12N2O3/c1-6-4-3-5-8-9(6)13-11(16-8)12-7(2)10(14)15/h3-5,7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyUXEDORBUMXVZFY-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.02
Rot. Bonds3

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

2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid (PubChem CID 83837550) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
PubChem CID83837550
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
SMILESCc1cccc2oc(NC(C)C(=O)O)nc12
InChIInChI=1S/C11H12N2O3/c1-6-4-3-5-8-9(6)13-11(16-8)12-7(2)10(14)15/h3-5,7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyUXEDORBUMXVZFY-UHFFFAOYSA-N
XLogP2.02
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(4-methyl-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 83832905
(2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide
CID 54292721
3-methyl-1-[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl]butan-2-one
CID 59609948
sodium;hydride;4-methyl-1,3-benzoxazole-2-carboxylic acid
CID 173103744
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79881441
(2R)-2-amino-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]propanamide
CID 119335823
(2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid
CID 122049252
(2R)-2-[(5,6-dichloro-1,3-benzoxazol-2-yl)amino]propanoic acid
CID 70513213
2-(2,3-dimethylanilino)propanoic acid
CID 13138172
2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid
CID 83859383
2-bromo-4-methyl-1,3-benzoxazole
CID 83754437
3-amino-3-(4-methyl-1,3-benzoxazol-2-yl)propan-1-ol
CID 61230082

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid?
The IUPAC name of 2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid (CID 83837550) is 2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid?
The canonical SMILES for 2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid is Cc1cccc2oc(NC(C)C(=O)O)nc12.
What is the InChIKey of 2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid?
The InChIKey is UXEDORBUMXVZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-6-4-3-5-8-9(6)13-11(16-8)12-7(2)10(14)15/h3-5,7H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid?
2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid has a molecular weight of 220.23 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 83837550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).