methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate

C13H20N2O6S2 — CID 10642536

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cccs1
InChIInChI=1S/C13H20N2O6S2/c1-13(2,3)21-12(17)14-8-9(11(16)20-4)15-23(18,19)10-6-5-7-22-10/h5-7,9,15H,8H2,1-4H3,(H,14,17)/t9-/m0/s1
InChIKeyIWACWDHRPVKVFN-VIFPVBQESA-N
MW364.45 g/mol
LogP1.09
Rot. Bonds6

About methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate

methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 10642536) has the molecular formula C13H20N2O6S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID10642536
Molecular FormulaC13H20N2O6S2
Molecular Weight364.45 g/mol
Exact Mass364.08
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cccs1
InChIInChI=1S/C13H20N2O6S2/c1-13(2,3)21-12(17)14-8-9(11(16)20-4)15-23(18,19)10-6-5-7-22-10/h5-7,9,15H,8H2,1-4H3,(H,14,17)/t9-/m0/s1
InChIKeyIWACWDHRPVKVFN-VIFPVBQESA-N
XLogP1.09
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate (CID 10642536) is methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate is COC(=O)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cccs1.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is IWACWDHRPVKVFN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2O6S2/c1-13(2,3)21-12(17)14-8-9(11(16)20-4)15-23(18,19)10-6-5-7-22-10/h5-7,9,15H,8H2,1-4H3,(H,14,17)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 364.45 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 10642536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).