ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate

C23H29NO4S — CID 138965425

IUPACethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate
SMILESCCOC(=O)[C@H](CCc1ccc(C(C)=O)cc1)N[S@@](=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H29NO4S/c1-6-28-23(26)21(12-9-19-7-10-20(11-8-19)18(5)25)24-29(27)22-16(3)13-15(2)14-17(22)4/h7-8,10-11,13-14,21,24H,6,9,12H2,1-5H3/t21-,29-/m0/s1
InChIKeyYPPHPMIYBKCBSC-LGGPFLRQSA-N
MW415.56 g/mol
LogP3.99
Rot. Bonds9

About ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate

ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate (PubChem CID 138965425) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate
PubChem CID138965425
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Nameethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate
SMILESCCOC(=O)[C@H](CCc1ccc(C(C)=O)cc1)N[S@@](=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H29NO4S/c1-6-28-23(26)21(12-9-19-7-10-20(11-8-19)18(5)25)24-29(27)22-16(3)13-15(2)14-17(22)4/h7-8,10-11,13-14,21,24H,6,9,12H2,1-5H3/t21-,29-/m0/s1
InChIKeyYPPHPMIYBKCBSC-LGGPFLRQSA-N
XLogP3.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-Dimethylphenyl)-2-oxoethyl [(phenylsulfonyl)amino]acetate
CID 1613180
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 5038753
2-(4-methylphenyl)-2-oxoethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 1620052
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 16273339
ethyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2,4,6-trimethylphenyl)sulfinylamino]propanoate
CID 176433528
ethyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(2,4,6-trimethylphenyl)sulfinylamino]acetate
CID 176433529
Ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
CID 102346902
Ethyl 4-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoate
CID 13826079
Ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate
CID 102346900
Ethyl 3-[(mesitylsulfonyl)amino]-3-(4-methylphenyl)propanoate
CID 609789
Ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate
CID 10904822
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate
CID 11003258

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate?
The IUPAC name of ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate (CID 138965425) is ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate.
What is the SMILES notation for ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate?
The canonical SMILES for ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate is CCOC(=O)[C@H](CCc1ccc(C(C)=O)cc1)N[S@@](=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate?
The InChIKey is YPPHPMIYBKCBSC-LGGPFLRQSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-6-28-23(26)21(12-9-19-7-10-20(11-8-19)18(5)25)24-29(27)22-16(3)13-15(2)14-17(22)4/h7-8,10-11,13-14,21,24H,6,9,12H2,1-5H3/t21-,29-/m0/s1.
What are the key properties of ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate?
ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate has a molecular weight of 415.56 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(4-acetylphenyl)-2-[[(S)-(2,4,6-trimethylphenyl)sulfinyl]amino]butanoate is sourced from PubChem (CID 138965425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).