[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C16H20N2O3S — CID 3549081

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCCC(C)NC(=O)COC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C16H20N2O3S/c1-3-11(2)17-14(19)10-21-16(20)9-8-15-18-12-6-4-5-7-13(12)22-15/h4-7,11H,3,8-10H2,1-2H3,(H,17,19)
InChIKeyCURRTYAJNYUJQZ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.69
Rot. Bonds7

About [2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 3549081) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID3549081
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCCC(C)NC(=O)COC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C16H20N2O3S/c1-3-11(2)17-14(19)10-21-16(20)9-8-15-18-12-6-4-5-7-13(12)22-15/h4-7,11H,3,8-10H2,1-2H3,(H,17,19)
InChIKeyCURRTYAJNYUJQZ-UHFFFAOYSA-N
XLogP2.69
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846923
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847041
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 42902403
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895826
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 25361859
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3933681

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 3549081) is [2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CCC(C)NC(=O)COC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is CURRTYAJNYUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-11(2)17-14(19)10-21-16(20)9-8-15-18-12-6-4-5-7-13(12)22-15/h4-7,11H,3,8-10H2,1-2H3,(H,17,19).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 320.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 3549081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).