tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate

C20H22N2O3S — CID 86594975

IUPACtert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C20H22N2O3S/c1-20(2,3)25-18(24)16(12-13-8-10-14(23)11-9-13)22-19-21-15-6-4-5-7-17(15)26-19/h4-11,16,23H,12H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyMQMOBGGVVMPYPF-INIZCTEOSA-N
MW370.47 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate

tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 86594975) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID86594975
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Nametert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C20H22N2O3S/c1-20(2,3)25-18(24)16(12-13-8-10-14(23)11-9-13)22-19-21-15-6-4-5-7-17(15)26-19/h4-11,16,23H,12H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyMQMOBGGVVMPYPF-INIZCTEOSA-N
XLogP4.37
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate (CID 86594975) is tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is MQMOBGGVVMPYPF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-20(2,3)25-18(24)16(12-13-8-10-14(23)11-9-13)22-19-21-15-6-4-5-7-17(15)26-19/h4-11,16,23H,12H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate?
tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 370.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 86594975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).