4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid

C15H17N3O4S — CID 108812567

IUPAC4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid
SMILESCSCCC(NC(=O)Nc1cc(-c2ccccc2)on1)C(=O)O
InChIInChI=1S/C15H17N3O4S/c1-23-8-7-11(14(19)20)16-15(21)17-13-9-12(22-18-13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,19,20)(H2,16,17,18,21)
InChIKeyWXPJQJMSUZRJHB-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.67
Rot. Bonds7

About 4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid

4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid (PubChem CID 108812567) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid
PubChem CID108812567
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid
SMILESCSCCC(NC(=O)Nc1cc(-c2ccccc2)on1)C(=O)O
InChIInChI=1S/C15H17N3O4S/c1-23-8-7-11(14(19)20)16-15(21)17-13-9-12(22-18-13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,19,20)(H2,16,17,18,21)
InChIKeyWXPJQJMSUZRJHB-UHFFFAOYSA-N
XLogP2.67
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid
CID 108813989
2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108813299
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108867844
(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114251107
1-(1-hydroxy-2-methylpropan-2-yl)-3-(5-phenyl-1,2-oxazol-3-yl)urea
CID 108812798
4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 63010780
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43082127

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid (CID 108812567) is 4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid is CSCCC(NC(=O)Nc1cc(-c2ccccc2)on1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid?
The InChIKey is WXPJQJMSUZRJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-23-8-7-11(14(19)20)16-15(21)17-13-9-12(22-18-13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid?
4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid has a molecular weight of 335.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 108812567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).