[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

C20H20N2O3S — CID 7846952

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESC[C@H](OC(=O)CCc1nc2ccccc2s1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H20N2O3S/c1-14(20(24)21-13-15-7-3-2-4-8-15)25-19(23)12-11-18-22-16-9-5-6-10-17(16)26-18/h2-10,14H,11-13H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyBERIEBRBIXGXOH-AWEZNQCLSA-N
MW368.46 g/mol
LogP3.48
Rot. Bonds7

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 7846952) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID7846952
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESC[C@H](OC(=O)CCc1nc2ccccc2s1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H20N2O3S/c1-14(20(24)21-13-15-7-3-2-4-8-15)25-19(23)12-11-18-22-16-9-5-6-10-17(16)26-18/h2-10,14H,11-13H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyBERIEBRBIXGXOH-AWEZNQCLSA-N
XLogP3.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320336
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4662960
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846973
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 16532565
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907009
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743912
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 135720328

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 7846952) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is C[C@H](OC(=O)CCc1nc2ccccc2s1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is BERIEBRBIXGXOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14(20(24)21-13-15-7-3-2-4-8-15)25-19(23)12-11-18-22-16-9-5-6-10-17(16)26-18/h2-10,14H,11-13H2,1H3,(H,21,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 368.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 7846952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).