[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C22H25NO5S — CID 7234471

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)cc1C
InChIInChI=1S/C22H25NO5S/c1-14-7-10-20(11-15(14)2)29(26,27)23-13-21(24)28-16(3)22(25)19-9-8-17-5-4-6-18(17)12-19/h7-12,16,23H,4-6,13H2,1-3H3/t16-/m1/s1
InChIKeyTXRZECAWMUUONG-MRXNPFEDSA-N
MW415.51 g/mol
LogP2.89
Rot. Bonds7

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 7234471) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID7234471
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)cc1C
InChIInChI=1S/C22H25NO5S/c1-14-7-10-20(11-15(14)2)29(26,27)23-13-21(24)28-16(3)22(25)19-9-8-17-5-4-6-18(17)12-19/h7-12,16,23H,4-6,13H2,1-3H3/t16-/m1/s1
InChIKeyTXRZECAWMUUONG-MRXNPFEDSA-N
XLogP2.89
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 51419493
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653269
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849248
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234424
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908713
[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 99845016
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908714
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42899370
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743797
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234535

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 7234471) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)cc1C.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is TXRZECAWMUUONG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-14-7-10-20(11-15(14)2)29(26,27)23-13-21(24)28-16(3)22(25)19-9-8-17-5-4-6-18(17)12-19/h7-12,16,23H,4-6,13H2,1-3H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 415.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7234471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).