methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate

C8H16ClNO4S — CID 79586207

IUPACmethyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C8H16ClNO4S/c1-6(4-9)5-15(12,13)10-7(2)8(11)14-3/h6-7,10H,4-5H2,1-3H3/t6?,7-/m0/s1
InChIKeyGIBLVBDPZONXKC-MLWJPKLSSA-N
MW257.74 g/mol
LogP0.34
Rot. Bonds6

About methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate

methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate (PubChem CID 79586207) has the molecular formula C8H16ClNO4S and a molecular weight of 257.74 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate
PubChem CID79586207
Molecular FormulaC8H16ClNO4S
Molecular Weight257.74 g/mol
Exact Mass257.05
IUPAC Namemethyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C8H16ClNO4S/c1-6(4-9)5-15(12,13)10-7(2)8(11)14-3/h6-7,10H,4-5H2,1-3H3/t6?,7-/m0/s1
InChIKeyGIBLVBDPZONXKC-MLWJPKLSSA-N
XLogP0.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(bromomethylsulfonylamino)propanoate
CID 83085959
3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide
CID 79588967
methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate
CID 79586368
methyl 2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]propanoate
CID 55138401
2-[4-[(3-chloro-2-methylpropyl)sulfonylamino]phenoxy]acetamide
CID 79586204
N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide
CID 79579871
methyl 2-[(4-fluorophenyl)methylsulfonylamino]propanoate
CID 60715311
3-chloro-N-(4-hydroxycyclohexyl)-2-methylpropane-1-sulfonamide
CID 79586087
2-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]propanoic acid
CID 61455040
methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate
CID 62021871
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
CID 107863620
3-chloro-N-[(2-hydroxycyclopentyl)methyl]-2-methylpropane-1-sulfonamide
CID 79588970

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate (CID 79586207) is methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate is COC(=O)[C@H](C)NS(=O)(=O)CC(C)CCl.
What is the InChIKey of methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate?
The InChIKey is GIBLVBDPZONXKC-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H16ClNO4S/c1-6(4-9)5-15(12,13)10-7(2)8(11)14-3/h6-7,10H,4-5H2,1-3H3/t6?,7-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate?
methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate has a molecular weight of 257.74 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate is sourced from PubChem (CID 79586207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).