4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid

C9H13N3O4S — CID 108813989

IUPAC4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)Nc1ccno1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-17-5-3-6(8(13)14)11-9(15)12-7-2-4-10-16-7/h2,4,6H,3,5H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyIKBDOEFNCSILCB-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.00
Rot. Bonds6

About 4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid

4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid (PubChem CID 108813989) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid
PubChem CID108813989
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)Nc1ccno1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-17-5-3-6(8(13)14)11-9(15)12-7-2-4-10-16-7/h2,4,6H,3,5H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyIKBDOEFNCSILCB-UHFFFAOYSA-N
XLogP1.00
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid
CID 108812567
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719
2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 63327509
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid (CID 108813989) is 4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid is CSCCC(NC(=O)Nc1ccno1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid?
The InChIKey is IKBDOEFNCSILCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-17-5-3-6(8(13)14)11-9(15)12-7-2-4-10-16-7/h2,4,6H,3,5H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid?
4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid has a molecular weight of 259.29 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 108813989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).