methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate

C29H27BrN2O4S — CID 102236969

IUPACmethyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate
SMILESCOC(=O)[C@](Nc1ccccc1)(c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C29H27BrN2O4S/c1-21-13-19-26(20-14-21)37(34,35)32-27(22-15-17-24(30)18-16-22)29(28(33)36-2,23-9-5-3-6-10-23)31-25-11-7-4-8-12-25/h3-20,27,31-32H,1-2H3/t27-,29-/m0/s1
InChIKeyVICQQRPDLLFBGM-YTMVLYRLSA-N
MW579.52 g/mol
LogP5.96
Rot. Bonds9

About methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate

methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate (PubChem CID 102236969) has the molecular formula C29H27BrN2O4S and a molecular weight of 579.52 g/mol. Its IUPAC name is methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate
PubChem CID102236969
Molecular FormulaC29H27BrN2O4S
Molecular Weight579.52 g/mol
Exact Mass578.09
IUPAC Namemethyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate
SMILESCOC(=O)[C@](Nc1ccccc1)(c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C29H27BrN2O4S/c1-21-13-19-26(20-14-21)37(34,35)32-27(22-15-17-24(30)18-16-22)29(28(33)36-2,23-9-5-3-6-10-23)31-25-11-7-4-8-12-25/h3-20,27,31-32H,1-2H3/t27-,29-/m0/s1
InChIKeyVICQQRPDLLFBGM-YTMVLYRLSA-N
XLogP5.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-phenylpropanamide
CID 1296182
methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 71614799
2-[(4-methylphenyl)sulfonylamino]-N-phenylpropanamide
CID 5205930
ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 11729901
dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate
CID 138976216
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
methyl 2-(4-methylanilino)-2-phenylpropanoate
CID 60990669
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate (CID 102236969) is methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate is COC(=O)[C@](Nc1ccccc1)(c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate?
The InChIKey is VICQQRPDLLFBGM-YTMVLYRLSA-N. The full InChI is InChI=1S/C29H27BrN2O4S/c1-21-13-19-26(20-14-21)37(34,35)32-27(22-15-17-24(30)18-16-22)29(28(33)36-2,23-9-5-3-6-10-23)31-25-11-7-4-8-12-25/h3-20,27,31-32H,1-2H3/t27-,29-/m0/s1.
What are the key properties of methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate?
methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate has a molecular weight of 579.52 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-anilino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate is sourced from PubChem (CID 102236969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).