methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate

C19H30N2O5S — CID 74226102

IUPACmethyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CNS(=O)(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C19H30N2O5S/c1-11(2)8-16(19(23)26-7)21-17(22)10-20-27(24,25)18-14(5)12(3)9-13(4)15(18)6/h9,11,16,20H,8,10H2,1-7H3,(H,21,22)/t16-/m0/s1
InChIKeyHLOKBSORPMFSJW-INIZCTEOSA-N
MW398.53 g/mol
LogP1.90
Rot. Bonds8

About methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate (PubChem CID 74226102) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate
PubChem CID74226102
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Namemethyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CNS(=O)(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C19H30N2O5S/c1-11(2)8-16(19(23)26-7)21-17(22)10-20-27(24,25)18-14(5)12(3)9-13(4)15(18)6/h9,11,16,20H,8,10H2,1-7H3,(H,21,22)/t16-/m0/s1
InChIKeyHLOKBSORPMFSJW-INIZCTEOSA-N
XLogP1.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate with MolForge

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Related Compounds

methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3781843
methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3750303
methyl 4-methyl-2-[[2-[(4-propylphenyl)sulfonylamino]acetyl]amino]pentanoate
CID 3563326
methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3298389
methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3513146
methyl 3-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 3476036
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 9079590

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate (CID 74226102) is methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CNS(=O)(=O)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate?
The InChIKey is HLOKBSORPMFSJW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-11(2)8-16(19(23)26-7)21-17(22)10-20-27(24,25)18-14(5)12(3)9-13(4)15(18)6/h9,11,16,20H,8,10H2,1-7H3,(H,21,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate has a molecular weight of 398.53 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate is sourced from PubChem (CID 74226102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).