ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

C18H21BrN2O4S — CID 11729901

IUPACethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)[C@H](N)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O4S/c1-3-25-18(22)16(20)17(13-6-8-14(19)9-7-13)21-26(23,24)15-10-4-12(2)5-11-15/h4-11,16-17,21H,3,20H2,1-2H3/t16-,17-/m1/s1
InChIKeyBYWGMSKQPHBKPE-IAGOWNOFSA-N
MW441.35 g/mol
LogP2.67
Rot. Bonds7

About ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 11729901) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID11729901
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC Nameethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)[C@H](N)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O4S/c1-3-25-18(22)16(20)17(13-6-8-14(19)9-7-13)21-26(23,24)15-10-4-12(2)5-11-15/h4-11,16-17,21H,3,20H2,1-2H3/t16-,17-/m1/s1
InChIKeyBYWGMSKQPHBKPE-IAGOWNOFSA-N
XLogP2.67
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 177388669
CID 177388669
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
CID 139091839
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107
ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 74954972
[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 2925146

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 11729901) is ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is CCOC(=O)[C@H](N)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1.
What is the InChIKey of ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is BYWGMSKQPHBKPE-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-3-25-18(22)16(20)17(13-6-8-14(19)9-7-13)21-26(23,24)15-10-4-12(2)5-11-15/h4-11,16-17,21H,3,20H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 441.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 11729901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).