2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid

C11H12N2O3 — CID 83837545

IUPAC2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid
SMILESCc1ccc2c(NC(C)C(=O)O)noc2c1
InChIInChI=1S/C11H12N2O3/c1-6-3-4-8-9(5-6)16-13-10(8)12-7(2)11(14)15/h3-5,7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyMSGYXESFIDHOMY-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.02
Rot. Bonds3

About 2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid

2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid (PubChem CID 83837545) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid
PubChem CID83837545
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid
SMILESCc1ccc2c(NC(C)C(=O)O)noc2c1
InChIInChI=1S/C11H12N2O3/c1-6-3-4-8-9(5-6)16-13-10(8)12-7(2)11(14)15/h3-5,7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyMSGYXESFIDHOMY-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-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
1-N-(6-methyl-1,2-benzoxazol-3-yl)propane-1,2-diamine
CID 83832898
2-[(6-methylquinazolin-4-yl)amino]propanoic acid;hydrochloride
CID 18558605
2-(2,4-dimethylanilino)propanoic acid
CID 13138173
2-(2-bromo-5-methylanilino)propanoic acid
CID 82761158
2-[(6-methylquinolin-4-yl)amino]propanoic acid
CID 83840397
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
N-(6-methyl-1,2-benzoxazol-3-yl)methanimine
CID 163753554
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
3-hydroxy-2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 108803195
2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
CID 160638531
(2S)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 929491

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid?
The IUPAC name of 2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid (CID 83837545) is 2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid?
The canonical SMILES for 2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid is Cc1ccc2c(NC(C)C(=O)O)noc2c1.
What is the InChIKey of 2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid?
The InChIKey is MSGYXESFIDHOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-6-3-4-8-9(5-6)16-13-10(8)12-7(2)11(14)15/h3-5,7H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid?
2-[(6-methyl-1,2-benzoxazol-3-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-[(6-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid is sourced from PubChem (CID 83837545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).