methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate

C22H37NO4S — CID 1381360

IUPACmethyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate
SMILESCC[C@@H](C)[C@H](NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)OC
InChIInChI=1S/C22H37NO4S/c1-10-16(8)20(22(24)27-9)23-28(25,26)21-18(14(4)5)11-17(13(2)3)12-19(21)15(6)7/h11-16,20,23H,10H2,1-9H3/t16-,20+/m1/s1
InChIKeyBJFOGQBTVRPTEZ-UZLBHIALSA-N
MW411.61 g/mol
LogP4.92
Rot. Bonds9

About methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate

methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate (PubChem CID 1381360) has the molecular formula C22H37NO4S and a molecular weight of 411.61 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate
PubChem CID1381360
Molecular FormulaC22H37NO4S
Molecular Weight411.61 g/mol
Exact Mass411.24
IUPAC Namemethyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate
SMILESCC[C@@H](C)[C@H](NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)OC
InChIInChI=1S/C22H37NO4S/c1-10-16(8)20(22(24)27-9)23-28(25,26)21-18(14(4)5)11-17(13(2)3)12-19(21)15(6)7/h11-16,20,23H,10H2,1-9H3/t16-,20+/m1/s1
InChIKeyBJFOGQBTVRPTEZ-UZLBHIALSA-N
XLogP4.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
methyl 3-methyl-2-(propan-2-ylsulfonylamino)pentanoate
CID 64585319
methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate
CID 61046444
methyl 2-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-3-methylpentanoate
CID 18532455
methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]-3-methylpentanoate
CID 60639366
N-[(E,3S)-1-phenylpent-1-en-3-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11339354
N'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhexanehydrazide
CID 2213229
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
N-methylmethanesulfonamide;N-methyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 123143002
3-[(1-methoxy-3-methyl-1-oxopentan-2-yl)sulfamoyl]propanoic acid
CID 43716066
methyl (2R,3S)-3-methyl-2-[[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]sulfonylamino]pentanoate
CID 9188460
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate (CID 1381360) is methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate is CC[C@@H](C)[C@H](NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate?
The InChIKey is BJFOGQBTVRPTEZ-UZLBHIALSA-N. The full InChI is InChI=1S/C22H37NO4S/c1-10-16(8)20(22(24)27-9)23-28(25,26)21-18(14(4)5)11-17(13(2)3)12-19(21)15(6)7/h11-16,20,23H,10H2,1-9H3/t16-,20+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate?
methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate has a molecular weight of 411.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 1381360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).