[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

C23H25NO4 — CID 51419493

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)cc1C
InChIInChI=1S/C23H25NO4/c1-14-7-8-20(11-15(14)2)23(27)24-13-21(25)28-16(3)22(26)19-10-9-17-5-4-6-18(17)12-19/h7-12,16H,4-6,13H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyAZCAIMPFPBXYJP-INIZCTEOSA-N
MW379.46 g/mol
LogP3.34
Rot. Bonds6

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 51419493) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID51419493
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)cc1C
InChIInChI=1S/C23H25NO4/c1-14-7-8-20(11-15(14)2)23(27)24-13-21(25)28-16(3)22(26)19-10-9-17-5-4-6-18(17)12-19/h7-12,16H,4-6,13H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyAZCAIMPFPBXYJP-INIZCTEOSA-N
XLogP3.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881130
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883069
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234471
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 55403516
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969066
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269969
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969065
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 46793455
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2102964
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885202
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251757
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 11918227

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 51419493) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)cc1C.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is AZCAIMPFPBXYJP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25NO4/c1-14-7-8-20(11-15(14)2)23(27)24-13-21(25)28-16(3)22(26)19-10-9-17-5-4-6-18(17)12-19/h7-12,16H,4-6,13H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 379.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 51419493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).