methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate

C16H24BrNO5S2 — CID 20575845

IUPACmethyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1C)C(C)(C)SCC(C)O
InChIInChI=1S/C16H24BrNO5S2/c1-10-8-12(17)6-7-13(10)25(21,22)18-14(15(20)23-5)16(3,4)24-9-11(2)19/h6-8,11,14,18-19H,9H2,1-5H3/t11?,14-/m0/s1
InChIKeyKSXIDCVUDJGHKA-IAXJKZSUSA-N
MW454.41 g/mol
LogP2.47
Rot. Bonds8

About methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate

methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate (PubChem CID 20575845) has the molecular formula C16H24BrNO5S2 and a molecular weight of 454.41 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate
PubChem CID20575845
Molecular FormulaC16H24BrNO5S2
Molecular Weight454.41 g/mol
Exact Mass453.03
IUPAC Namemethyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1C)C(C)(C)SCC(C)O
InChIInChI=1S/C16H24BrNO5S2/c1-10-8-12(17)6-7-13(10)25(21,22)18-14(15(20)23-5)16(3,4)24-9-11(2)19/h6-8,11,14,18-19H,9H2,1-5H3/t11?,14-/m0/s1
InChIKeyKSXIDCVUDJGHKA-IAXJKZSUSA-N
XLogP2.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate (CID 20575845) is methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1C)C(C)(C)SCC(C)O.
What is the InChIKey of methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate?
The InChIKey is KSXIDCVUDJGHKA-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H24BrNO5S2/c1-10-8-12(17)6-7-13(10)25(21,22)18-14(15(20)23-5)16(3,4)24-9-11(2)19/h6-8,11,14,18-19H,9H2,1-5H3/t11?,14-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate?
methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate has a molecular weight of 454.41 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 20575845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).