4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid

C14H16N2O4S — CID 81064879

IUPAC4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CSc1nc2ccccc2o1)CC(=O)O
InChIInChI=1S/C14H16N2O4S/c1-9(6-13(18)19)7-15-12(17)8-21-14-16-10-4-2-3-5-11(10)20-14/h2-5,9H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyVOZUHOQCEMHIKB-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.15
Rot. Bonds7

About 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid

4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 81064879) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID81064879
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CSc1nc2ccccc2o1)CC(=O)O
InChIInChI=1S/C14H16N2O4S/c1-9(6-13(18)19)7-15-12(17)8-21-14-16-10-4-2-3-5-11(10)20-14/h2-5,9H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyVOZUHOQCEMHIKB-UHFFFAOYSA-N
XLogP2.15
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726228
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 51140242
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822444
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716324
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid (CID 81064879) is 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid is CC(CNC(=O)CSc1nc2ccccc2o1)CC(=O)O.
What is the InChIKey of 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is VOZUHOQCEMHIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9(6-13(18)19)7-15-12(17)8-21-14-16-10-4-2-3-5-11(10)20-14/h2-5,9H,6-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 308.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81064879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).