methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate

C15H22N2O5S — CID 27682234

IUPACmethyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H22N2O5S/c1-10(2)14(15(19)16-9-13(18)22-4)17-23(20,21)12-7-5-11(3)6-8-12/h5-8,10,14,17H,9H2,1-4H3,(H,16,19)/t14-/m0/s1
InChIKeyXVEJVMOXLINYSP-AWEZNQCLSA-N
MW342.42 g/mol
LogP0.59
Rot. Bonds7

About methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate

methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate (PubChem CID 27682234) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate
PubChem CID27682234
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H22N2O5S/c1-10(2)14(15(19)16-9-13(18)22-4)17-23(20,21)12-7-5-11(3)6-8-12/h5-8,10,14,17H,9H2,1-4H3,(H,16,19)/t14-/m0/s1
InChIKeyXVEJVMOXLINYSP-AWEZNQCLSA-N
XLogP0.59
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate (CID 27682234) is methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate?
The InChIKey is XVEJVMOXLINYSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-10(2)14(15(19)16-9-13(18)22-4)17-23(20,21)12-7-5-11(3)6-8-12/h5-8,10,14,17H,9H2,1-4H3,(H,16,19)/t14-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate?
methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate has a molecular weight of 342.42 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]acetate is sourced from PubChem (CID 27682234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).