2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

C14H16N2O4S — CID 43082127

IUPAC2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1noc2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-21-7-6-10(14(18)19)15-13(17)8-11-9-4-2-3-5-12(9)20-16-11/h2-5,10H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyWLIULLSELGCSEH-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.69
Rot. Bonds7

About 2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43082127) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43082127
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1noc2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-21-7-6-10(14(18)19)15-13(17)8-11-9-4-2-3-5-12(9)20-16-11/h2-5,10H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyWLIULLSELGCSEH-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
(2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694728
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 107147066
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
2-(1,2-benzoxazol-3-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 9180265
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
3-hydroxy-2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 108803195
(2S)-2-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110836949
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 43082127) is 2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cc1noc2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WLIULLSELGCSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-21-7-6-10(14(18)19)15-13(17)8-11-9-4-2-3-5-12(9)20-16-11/h2-5,10H,6-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43082127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).