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

C12H14N2O3 — CID 115218475

IUPAC4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCc1nc2cc(NCCCC(=O)O)ccc2o1
InChIInChI=1S/C12H14N2O3/c1-8-14-10-7-9(4-5-11(10)17-8)13-6-2-3-12(15)16/h4-5,7,13H,2-3,6H2,1H3,(H,15,16)
InChIKeyDGUISLFWBXIYJU-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.41
Rot. Bonds5

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

4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid (PubChem CID 115218475) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
PubChem CID115218475
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCc1nc2cc(NCCCC(=O)O)ccc2o1
InChIInChI=1S/C12H14N2O3/c1-8-14-10-7-9(4-5-11(10)17-8)13-6-2-3-12(15)16/h4-5,7,13H,2-3,6H2,1H3,(H,15,16)
InChIKeyDGUISLFWBXIYJU-UHFFFAOYSA-N
XLogP2.41
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041
2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115241048
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115219748
3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid
CID 43361826
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
2-[(2-methyl-1,3-benzoxazol-5-yl)carbamoylamino]acetic acid
CID 82498910
5-[(2-methyl-1,3-benzoxazol-6-yl)amino]-5-oxopentanoic acid
CID 115163815
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
CID 115218629
4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
CID 115218677
2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The IUPAC name of 4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid (CID 115218475) is 4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid is Cc1nc2cc(NCCCC(=O)O)ccc2o1.
What is the InChIKey of 4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
The InChIKey is DGUISLFWBXIYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-14-10-7-9(4-5-11(10)17-8)13-6-2-3-12(15)16/h4-5,7,13H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid?
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 115218475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).