tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate

C16H25BrN2O4S — CID 90397184

IUPACtert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NS(=O)(=O)Nc1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25BrN2O4S/c1-11(2)10-14(15(20)23-16(3,4)5)19-24(21,22)18-13-8-6-12(17)7-9-13/h6-9,11,14,18-19H,10H2,1-5H3/t14-/m0/s1
InChIKeyMTCPIYDGJKHFTR-AWEZNQCLSA-N
MW421.36 g/mol
LogP3.45
Rot. Bonds7

About tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate

tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate (PubChem CID 90397184) has the molecular formula C16H25BrN2O4S and a molecular weight of 421.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
PubChem CID90397184
Molecular FormulaC16H25BrN2O4S
Molecular Weight421.36 g/mol
Exact Mass420.07
IUPAC Nametert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NS(=O)(=O)Nc1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25BrN2O4S/c1-11(2)10-14(15(20)23-16(3,4)5)19-24(21,22)18-13-8-6-12(17)7-9-13/h6-9,11,14,18-19H,10H2,1-5H3/t14-/m0/s1
InChIKeyMTCPIYDGJKHFTR-AWEZNQCLSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate
CID 67347167
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate
CID 24867958
methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanoate
CID 53315637
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
CID 174822528
tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate
CID 162404971

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate (CID 90397184) is tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate is CC(C)C[C@H](NS(=O)(=O)Nc1ccc(Br)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate?
The InChIKey is MTCPIYDGJKHFTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25BrN2O4S/c1-11(2)10-14(15(20)23-16(3,4)5)19-24(21,22)18-13-8-6-12(17)7-9-13/h6-9,11,14,18-19H,10H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate?
tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate has a molecular weight of 421.36 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate is sourced from PubChem (CID 90397184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).