2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid

C14H16N2O4S — CID 62817204

IUPAC2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CSc1nc2ccccc2o1)C(C)(C)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-14(2,12(18)19)16(3)11(17)8-21-13-15-9-6-4-5-7-10(9)20-13/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyFMPNNGQBJJXISK-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.24
Rot. Bonds5

About 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid

2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 62817204) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid
PubChem CID62817204
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CSc1nc2ccccc2o1)C(C)(C)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-14(2,12(18)19)16(3)11(17)8-21-13-15-9-6-4-5-7-10(9)20-13/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyFMPNNGQBJJXISK-UHFFFAOYSA-N
XLogP2.24
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-N-(1-phenylethyl)acetamide
CID 17403508
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-propan-2-ylacetamide
CID 52888357
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-propan-2-ylacetamide
CID 9476082
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-(2-hydroxyethyl)acetamide
CID 110886515
2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 62818488
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 7963499
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 9006299
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551752
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide
CID 17324972

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid (CID 62817204) is 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid is CN(C(=O)CSc1nc2ccccc2o1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is FMPNNGQBJJXISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(2,12(18)19)16(3)11(17)8-21-13-15-9-6-4-5-7-10(9)20-13/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid?
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 308.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).