[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate

C20H30N2O5S — CID 8958497

IUPAC[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCC(C)N(C(=O)[C@H](C)OC(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C20H30N2O5S/c1-15(2)22(16(3)4)20(24)17(5)27-19(23)14-21(6)28(25,26)13-12-18-10-8-7-9-11-18/h7-13,15-17H,14H2,1-6H3/b13-12+/t17-/m0/s1
InChIKeyDLLXLNMSUNUURA-UJGDBWEASA-N
MW410.54 g/mol
LogP2.50
Rot. Bonds9

About [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate

[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 8958497) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID8958497
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCC(C)N(C(=O)[C@H](C)OC(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C20H30N2O5S/c1-15(2)22(16(3)4)20(24)17(5)27-19(23)14-21(6)28(25,26)13-12-18-10-8-7-9-11-18/h7-13,15-17H,14H2,1-6H3/b13-12+/t17-/m0/s1
InChIKeyDLLXLNMSUNUURA-UJGDBWEASA-N
XLogP2.50
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate with MolForge

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8958472
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 55417641
ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate
CID 61022884
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8626732
N-(4-ethoxyphenyl)-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9400832
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-phenylethenesulfonamide
CID 77109067
N-(2,6-dimethylphenyl)-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 40682649
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8626737
N-methyl-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 9428614
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9429425
N-[(2-methoxyphenyl)methyl]-N-methyl-2-phenylethenesulfonamide
CID 4885028
N-[(4-fluorophenyl)methyl]-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9427643

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 8958497) is [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate is CC(C)N(C(=O)[C@H](C)OC(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1)C(C)C.
What is the InChIKey of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is DLLXLNMSUNUURA-UJGDBWEASA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-15(2)22(16(3)4)20(24)17(5)27-19(23)14-21(6)28(25,26)13-12-18-10-8-7-9-11-18/h7-13,15-17H,14H2,1-6H3/b13-12+/t17-/m0/s1.
What are the key properties of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate?
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 410.54 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 8958497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).