ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate

C20H31BrClNO3S — CID 153435935

IUPACethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate
SMILESCCOC(=O)[C@@H](C(C)CC)[C@@](C)(N[S@@](=O)C(C)(C)C)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C20H31BrClNO3S/c1-8-13(3)17(18(24)26-9-2)20(7,23-27(25)19(4,5)6)14-10-11-15(21)16(22)12-14/h10-13,17,23H,8-9H2,1-7H3/t13?,17-,20+,27+/m1/s1
InChIKeyHOXWUVDJRARLHF-MNLLOFGZSA-N
MW480.90 g/mol
LogP5.59
Rot. Bonds8

About ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate

ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate (PubChem CID 153435935) has the molecular formula C20H31BrClNO3S and a molecular weight of 480.90 g/mol. Its IUPAC name is ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate
PubChem CID153435935
Molecular FormulaC20H31BrClNO3S
Molecular Weight480.90 g/mol
Exact Mass479.09
IUPAC Nameethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate
SMILESCCOC(=O)[C@@H](C(C)CC)[C@@](C)(N[S@@](=O)C(C)(C)C)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C20H31BrClNO3S/c1-8-13(3)17(18(24)26-9-2)20(7,23-27(25)19(4,5)6)14-10-11-15(21)16(22)12-14/h10-13,17,23H,8-9H2,1-7H3/t13?,17-,20+,27+/m1/s1
InChIKeyHOXWUVDJRARLHF-MNLLOFGZSA-N
XLogP5.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.90
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-bromo-3-chlorophenyl)propanoate
CID 105426704
2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol
CID 139533210
methyl (3R)-3-[4-[(1R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-3-(tert-butylsulfinylamino)-2-propan-2-ylbutanoate
CID 139546471
(3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol
CID 163527134
ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 82780485
(3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol
CID 161076710
ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate
CID 88994767
ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
CID 72669587
(2S)-2-amino-2-(4-bromo-3-chlorophenyl)propan-1-ol
CID 130721867
N-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 121362441
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate
CID 134123354

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate (CID 153435935) is ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate is CCOC(=O)[C@@H](C(C)CC)[C@@](C)(N[S@@](=O)C(C)(C)C)c1ccc(Br)c(Cl)c1.
What is the InChIKey of ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate?
The InChIKey is HOXWUVDJRARLHF-MNLLOFGZSA-N. The full InChI is InChI=1S/C20H31BrClNO3S/c1-8-13(3)17(18(24)26-9-2)20(7,23-27(25)19(4,5)6)14-10-11-15(21)16(22)12-14/h10-13,17,23H,8-9H2,1-7H3/t13?,17-,20+,27+/m1/s1.
What are the key properties of ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate?
ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate has a molecular weight of 480.90 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate is sourced from PubChem (CID 153435935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).