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

C14H16N2O4S — CID 79009461

IUPAC(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CSc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-8(2)12(13(18)19)16-11(17)7-21-14-15-9-5-3-4-6-10(9)20-14/h3-6,8,12H,7H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyAUJVIGDRJWTUBO-GFCCVEGCSA-N
MW308.36 g/mol
LogP2.15
Rot. Bonds6

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

(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 79009461) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID79009461
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CSc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-8(2)12(13(18)19)16-11(17)7-21-14-15-9-5-3-4-6-10(9)20-14/h3-6,8,12H,7H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyAUJVIGDRJWTUBO-GFCCVEGCSA-N
XLogP2.15
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

Analyze (2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822444
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
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-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631
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-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9006398
N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 7464685
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-propan-2-ylacetamide
CID 9476082

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid (CID 79009461) is (2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CSc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is AUJVIGDRJWTUBO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-8(2)12(13(18)19)16-11(17)7-21-14-15-9-5-3-4-6-10(9)20-14/h3-6,8,12H,7H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 308.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79009461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).