2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid

C14H16N2O4S — CID 108792070

IUPAC2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid
SMILESCc1cc2onc(CC(=O)NC(CS)C(=O)O)c2cc1C
InChIInChI=1S/C14H16N2O4S/c1-7-3-9-10(16-20-12(9)4-8(7)2)5-13(17)15-11(6-21)14(18)19/h3-4,11,21H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyRJDYFPOKQHJMQE-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.49
Rot. Bonds5

About 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid

2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 108792070) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid
PubChem CID108792070
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid
SMILESCc1cc2onc(CC(=O)NC(CS)C(=O)O)c2cc1C
InChIInChI=1S/C14H16N2O4S/c1-7-3-9-10(16-20-12(9)4-8(7)2)5-13(17)15-11(6-21)14(18)19/h3-4,11,21H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyRJDYFPOKQHJMQE-UHFFFAOYSA-N
XLogP1.49
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic 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

2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108804264
3-hydroxy-2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 108803195
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 108792125
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(2,6-dimethylphenyl)acetamide
CID 108792145
N-cyclopentyl-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108791964
N-[2-(dimethylamino)ethyl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108792103
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108804375
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(4-propan-2-yloxyphenyl)acetamide
CID 108804388
3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid
CID 108804310
2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108805961
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(6-methyl-2-pyridinyl)acetamide
CID 108804393
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 108804317

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid (CID 108792070) is 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid is Cc1cc2onc(CC(=O)NC(CS)C(=O)O)c2cc1C.
What is the InChIKey of 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is RJDYFPOKQHJMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-7-3-9-10(16-20-12(9)4-8(7)2)5-13(17)15-11(6-21)14(18)19/h3-4,11,21H,5-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid?
2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 108792070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).