[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

C18H23N3O5S — CID 9384992

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESC[C@H](OC(=O)COCc1nc2ccccc2s1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H23N3O5S/c1-11(16(23)20-17(24)21-18(2,3)4)26-15(22)10-25-9-14-19-12-7-5-6-8-13(12)27-14/h5-8,11H,9-10H2,1-4H3,(H2,20,21,23,24)/t11-/m0/s1
InChIKeyCBZUFIMQKYWLTQ-NSHDSACASA-N
MW393.47 g/mol
LogP2.37
Rot. Bonds6

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (PubChem CID 9384992) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
PubChem CID9384992
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESC[C@H](OC(=O)COCc1nc2ccccc2s1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H23N3O5S/c1-11(16(23)20-17(24)21-18(2,3)4)26-15(22)10-25-9-14-19-12-7-5-6-8-13(12)27-14/h5-8,11H,9-10H2,1-4H3,(H2,20,21,23,24)/t11-/m0/s1
InChIKeyCBZUFIMQKYWLTQ-NSHDSACASA-N
XLogP2.37
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate with MolForge

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Related Compounds

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384983
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384981
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384959
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518656
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-phenylpropyl)acetamide
CID 43012669
1-(1,3-benzothiazol-2-ylmethoxy)propan-2-ol
CID 45077749
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060759
[2-oxo-2-(propylamino)ethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8519188
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46629603
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738726
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (CID 9384992) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is C[C@H](OC(=O)COCc1nc2ccccc2s1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The InChIKey is CBZUFIMQKYWLTQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-11(16(23)20-17(24)21-18(2,3)4)26-15(22)10-25-9-14-19-12-7-5-6-8-13(12)27-14/h5-8,11H,9-10H2,1-4H3,(H2,20,21,23,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate has a molecular weight of 393.47 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is sourced from PubChem (CID 9384992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).