[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate

C16H24N2O5S — CID 7828808

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)O[C@@H](C)C(N)=O)c1C
InChIInChI=1S/C16H24N2O5S/c1-9-8-10(2)12(4)15(11(9)3)24(21,22)18-7-6-14(19)23-13(5)16(17)20/h8,13,18H,6-7H2,1-5H3,(H2,17,20)/t13-/m0/s1
InChIKeyDFFPILPSUUCJIF-ZDUSSCGKSA-N
MW356.44 g/mol
LogP1.01
Rot. Bonds7

About [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate

[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate (PubChem CID 7828808) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
PubChem CID7828808
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)O[C@@H](C)C(N)=O)c1C
InChIInChI=1S/C16H24N2O5S/c1-9-8-10(2)12(4)15(11(9)3)24(21,22)18-7-6-14(19)23-13(5)16(17)20/h8,13,18H,6-7H2,1-5H3,(H2,17,20)/t13-/m0/s1
InChIKeyDFFPILPSUUCJIF-ZDUSSCGKSA-N
XLogP1.01
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2084309
[1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 16196422
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 16196456
[1-(Methylamino)-1-oxopropan-2-yl] 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetate
CID 71901968
Propan-2-yl 2-methyl-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 72112462
(2-amino-2-oxoethyl) (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2084310
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2447727
[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2447729
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2447731
[(2S)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2447732
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2477904
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2477906

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate (CID 7828808) is [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate is Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)O[C@@H](C)C(N)=O)c1C.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The InChIKey is DFFPILPSUUCJIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-9-8-10(2)12(4)15(11(9)3)24(21,22)18-7-6-14(19)23-13(5)16(17)20/h8,13,18H,6-7H2,1-5H3,(H2,17,20)/t13-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate has a molecular weight of 356.44 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7828808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).