butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate

C18H27N3O5S — CID 118300327

IUPACbutyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1NC(=O)[C@@H]1CCc1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H27N3O5S/c1-5-6-9-25-15(23)13-12(14(22)20-13)8-7-11-10-19-16(27-11)21-17(24)26-18(2,3)4/h10,12-13H,5-9H2,1-4H3,(H,20,22)(H,19,21,24)/t12-,13+/m1/s1
InChIKeyCVOKXPJUOSZTRY-OLZOCXBDSA-N
MW397.50 g/mol
LogP2.88
Rot. Bonds8

About butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate

butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate (PubChem CID 118300327) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate
PubChem CID118300327
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Namebutyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1NC(=O)[C@@H]1CCc1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H27N3O5S/c1-5-6-9-25-15(23)13-12(14(22)20-13)8-7-11-10-19-16(27-11)21-17(24)26-18(2,3)4/h10,12-13H,5-9H2,1-4H3,(H,20,22)(H,19,21,24)/t12-,13+/m1/s1
InChIKeyCVOKXPJUOSZTRY-OLZOCXBDSA-N
XLogP2.88
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate (CID 118300327) is butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate is CCCCOC(=O)[C@H]1NC(=O)[C@@H]1CCc1cnc(NC(=O)OC(C)(C)C)s1.
What is the InChIKey of butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is CVOKXPJUOSZTRY-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-5-6-9-25-15(23)13-12(14(22)20-13)8-7-11-10-19-16(27-11)21-17(24)26-18(2,3)4/h10,12-13H,5-9H2,1-4H3,(H,20,22)(H,19,21,24)/t12-,13+/m1/s1.
What are the key properties of butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate?
butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 118300327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).