4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid

C17H28N2O5S — CID 143964814

IUPAC4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cc(NC=O)on1.CC(C)(C)SC1CCOCC1
InChIInChI=1S/C9H18OS.C8H10N2O4/c1-9(2,3)11-8-4-6-10-7-5-8;1-8(2,7(12)13)5-3-6(9-4-11)14-10-5/h8H,4-7H2,1-3H3;3-4H,1-2H3,(H,9,11)(H,12,13)
InChIKeyHSIYJYJXQKQMLW-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.30
Rot. Bonds5

About 4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid

4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid (PubChem CID 143964814) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid
PubChem CID143964814
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cc(NC=O)on1.CC(C)(C)SC1CCOCC1
InChIInChI=1S/C9H18OS.C8H10N2O4/c1-9(2,3)11-8-4-6-10-7-5-8;1-8(2,7(12)13)5-3-6(9-4-11)14-10-5/h8H,4-7H2,1-3H3;3-4H,1-2H3,(H,9,11)(H,12,13)
InChIKeyHSIYJYJXQKQMLW-UHFFFAOYSA-N
XLogP3.30
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid
CID 143964815
2-methyl-2-[5-[[2-methyl-2-(oxan-4-ylsulfanyl)propanoyl]amino]-1,2-oxazol-3-yl]propanamide
CID 143964708
2-methyl-2-(oxan-4-ylsulfanyl)-N-[3-(oxolan-3-yl)-1,2-oxazol-5-yl]propanamide
CID 90801928
methyl 2-methyl-2-[5-[[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]amino]-1,2-oxazol-3-yl]propanoate
CID 56603323
N-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-1-(oxan-4-ylsulfonyl)cyclobutane-1-carboxamide
CID 54770586
N-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-2,2-dimethyl-3-(oxan-4-ylsulfonyl)propanamide
CID 163430822
2-methyl-2-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 113369967
N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 45256132
N-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-ylsulfanyl)propanamide
CID 75389694
2-methyl-2-(oxan-4-ylsulfanyl)propanehydrazide
CID 163881817
N-[3-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 144745379
2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 59253303

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid (CID 143964814) is 4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1cc(NC=O)on1.CC(C)(C)SC1CCOCC1.
What is the InChIKey of 4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid?
The InChIKey is HSIYJYJXQKQMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS.C8H10N2O4/c1-9(2,3)11-8-4-6-10-7-5-8;1-8(2,7(12)13)5-3-6(9-4-11)14-10-5/h8H,4-7H2,1-3H3;3-4H,1-2H3,(H,9,11)(H,12,13).
What are the key properties of 4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid?
4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid has a molecular weight of 372.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 143964814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).