[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C24H28N2O3S — CID 7847041

IUPAC[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H28N2O3S/c1-16(2)14-18-8-10-19(11-9-18)17(3)25-22(27)15-29-24(28)13-12-23-26-20-6-4-5-7-21(20)30-23/h4-11,16-17H,12-15H2,1-3H3,(H,25,27)/t17-/m0/s1
InChIKeyJXRCXDJEWXEDPA-KRWDZBQOSA-N
MW424.57 g/mol
LogP4.85
Rot. Bonds9

About [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 7847041) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID7847041
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H28N2O3S/c1-16(2)14-18-8-10-19(11-9-18)17(3)25-22(27)15-29-24(28)13-12-23-26-20-6-4-5-7-21(20)30-23/h4-11,16-17H,12-15H2,1-3H3,(H,25,27)/t17-/m0/s1
InChIKeyJXRCXDJEWXEDPA-KRWDZBQOSA-N
XLogP4.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895826
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 42902403
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[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-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 46613933
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7813099
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
3-(1,3-benzothiazol-2-yl)-N-[3,4-bis(4-chlorophenyl)butan-2-yl]propanamide
CID 22270678
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 7847041) is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is JXRCXDJEWXEDPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16(2)14-18-8-10-19(11-9-18)17(3)25-22(27)15-29-24(28)13-12-23-26-20-6-4-5-7-21(20)30-23/h4-11,16-17H,12-15H2,1-3H3,(H,25,27)/t17-/m0/s1.
What are the key properties of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 424.57 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 7847041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).