[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate

C22H27NO5S — CID 7725530

IUPAC[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C22H27NO5S/c1-15(2)13-17-9-11-18(12-10-17)16(3)23-21(24)14-28-22(25)19-7-5-6-8-20(19)29(4,26)27/h5-12,15-16H,13-14H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyMNHSNORYMNRYDV-INIZCTEOSA-N
MW417.53 g/mol
LogP3.32
Rot. Bonds8

About [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 7725530) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID7725530
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C22H27NO5S/c1-15(2)13-17-9-11-18(12-10-17)16(3)23-21(24)14-28-22(25)19-7-5-6-8-20(19)29(4,26)27/h5-12,15-16H,13-14H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyMNHSNORYMNRYDV-INIZCTEOSA-N
XLogP3.32
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859847
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7464180
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725552
[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080442
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-methylsulfonylbenzoate
CID 7724634
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7767019
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749841
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749840
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7813099

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate (CID 7725530) is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate is CC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is MNHSNORYMNRYDV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-15(2)13-17-9-11-18(12-10-17)16(3)23-21(24)14-28-22(25)19-7-5-6-8-20(19)29(4,26)27/h5-12,15-16H,13-14H2,1-4H3,(H,23,24)/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate has a molecular weight of 417.53 g/mol, XLogP of 3.32, 8 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] 2-methylsulfonylbenzoate is sourced from PubChem (CID 7725530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).