tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate

C15H22N4O5S — CID 142637276

IUPACtert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate
SMILESCON=C(C(=O)NC(C)C(=O)OC(C)(C)C)c1csc(NC(C)=O)n1
InChIInChI=1S/C15H22N4O5S/c1-8(13(22)24-15(3,4)5)16-12(21)11(19-23-6)10-7-25-14(18-10)17-9(2)20/h7-8H,1-6H3,(H,16,21)(H,17,18,20)
InChIKeyBCVFWLBXUADKDJ-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.30
Rot. Bonds6

About tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate

tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate (PubChem CID 142637276) has the molecular formula C15H22N4O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate
PubChem CID142637276
Molecular FormulaC15H22N4O5S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Nametert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate
SMILESCON=C(C(=O)NC(C)C(=O)OC(C)(C)C)c1csc(NC(C)=O)n1
InChIInChI=1S/C15H22N4O5S/c1-8(13(22)24-15(3,4)5)16-12(21)11(19-23-6)10-7-25-14(18-10)17-9(2)20/h7-8H,1-6H3,(H,16,21)(H,17,18,20)
InChIKeyBCVFWLBXUADKDJ-UHFFFAOYSA-N
XLogP1.30
TPSA118.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 142637269
(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 19067212
(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetamide
CID 141367897
methyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 54179551
(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10133855
(2E)-2-methoxyimino-2-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 22827749
methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 11013321
ethyl 2-methoxyimino-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 142667304
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 139694501
(2E)-2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 22827748
ethyl 2-methoxyimino-2-[2-[(3-methoxy-2-oxopropanoyl)amino]-1,3-thiazol-4-yl]acetate
CID 139755450
2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 90693174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate (CID 142637276) is tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate is CON=C(C(=O)NC(C)C(=O)OC(C)(C)C)c1csc(NC(C)=O)n1.
What is the InChIKey of tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate?
The InChIKey is BCVFWLBXUADKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5S/c1-8(13(22)24-15(3,4)5)16-12(21)11(19-23-6)10-7-25-14(18-10)17-9(2)20/h7-8H,1-6H3,(H,16,21)(H,17,18,20).
What are the key properties of tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate?
tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate has a molecular weight of 370.43 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate is sourced from PubChem (CID 142637276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).