[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

C13H14N2O3S — CID 7846978

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2ccccc2s1)C(N)=O
InChIInChI=1S/C13H14N2O3S/c1-8(13(14)17)18-12(16)7-6-11-15-9-4-2-3-5-10(9)19-11/h2-5,8H,6-7H2,1H3,(H2,14,17)/t8-/m1/s1
InChIKeyIVYUJEXOFDFILG-MRVPVSSYSA-N
MW278.33 g/mol
LogP1.65
Rot. Bonds5

About [(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 7846978) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID7846978
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2ccccc2s1)C(N)=O
InChIInChI=1S/C13H14N2O3S/c1-8(13(14)17)18-12(16)7-6-11-15-9-4-2-3-5-10(9)19-11/h2-5,8H,6-7H2,1H3,(H2,14,17)/t8-/m1/s1
InChIKeyIVYUJEXOFDFILG-MRVPVSSYSA-N
XLogP1.65
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907009
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 16532565
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846973
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320336
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 135720328
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41166656
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 7846978) is [(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is C[C@@H](OC(=O)CCc1nc2ccccc2s1)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is IVYUJEXOFDFILG-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8(13(14)17)18-12(16)7-6-11-15-9-4-2-3-5-10(9)19-11/h2-5,8H,6-7H2,1H3,(H2,14,17)/t8-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 278.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 7846978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).