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

C16H24BrNO5S2 — CID 10599810

IUPACmethyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1C)C(C)(C)SCCCO
InChIInChI=1S/C16H24BrNO5S2/c1-11-10-12(17)6-7-13(11)25(21,22)18-14(15(20)23-4)16(2,3)24-9-5-8-19/h6-7,10,14,18-19H,5,8-9H2,1-4H3/t14-/m0/s1
InChIKeyYXELFQDZOKXBSD-AWEZNQCLSA-N
MW454.41 g/mol
LogP2.47
Rot. Bonds9

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

methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate (PubChem CID 10599810) 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-(3-hydroxypropylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate
PubChem CID10599810
Molecular FormulaC16H24BrNO5S2
Molecular Weight454.41 g/mol
Exact Mass453.03
IUPAC Namemethyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1C)C(C)(C)SCCCO
InChIInChI=1S/C16H24BrNO5S2/c1-11-10-12(17)6-7-13(11)25(21,22)18-14(15(20)23-4)16(2,3)24-9-5-8-19/h6-7,10,14,18-19H,5,8-9H2,1-4H3/t14-/m0/s1
InChIKeyYXELFQDZOKXBSD-AWEZNQCLSA-N
XLogP2.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate (CID 10599810) is methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1C)C(C)(C)SCCCO.
What is the InChIKey of methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate?
The InChIKey is YXELFQDZOKXBSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24BrNO5S2/c1-11-10-12(17)6-7-13(11)25(21,22)18-14(15(20)23-4)16(2,3)24-9-5-8-19/h6-7,10,14,18-19H,5,8-9H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate?
methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate has a molecular weight of 454.41 g/mol, XLogP of 2.47, 9 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-(3-hydroxypropylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 10599810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).