[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C18H27N3O6S — CID 8949896

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O6S/c1-12(17(24)20-18(3,4)5)27-16(23)11-21(6)28(25,26)15-9-7-14(8-10-15)19-13(2)22/h7-10,12H,11H2,1-6H3,(H,19,22)(H,20,24)/t12-/m0/s1
InChIKeyFQICQODCBRPWSB-LBPRGKRZSA-N
MW413.50 g/mol
LogP1.11
Rot. Bonds7

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 8949896) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID8949896
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O6S/c1-12(17(24)20-18(3,4)5)27-16(23)11-21(6)28(25,26)15-9-7-14(8-10-15)19-13(2)22/h7-10,12H,11H2,1-6H3,(H,19,22)(H,20,24)/t12-/m0/s1
InChIKeyFQICQODCBRPWSB-LBPRGKRZSA-N
XLogP1.11
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 55417251
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 42903630
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 26873311
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 18268897
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8958472
bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium
CID 70371614
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 51438927
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958378
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577775
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55547178
N-[4-[2-aminopropyl(methyl)sulfamoyl]phenyl]acetamide
CID 63766968

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 8949896) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is FQICQODCBRPWSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-12(17(24)20-18(3,4)5)27-16(23)11-21(6)28(25,26)15-9-7-14(8-10-15)19-13(2)22/h7-10,12H,11H2,1-6H3,(H,19,22)(H,20,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 413.50 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 8949896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).