ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate

C24H30N2O5 — CID 54767296

IUPACethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate
SMILESCCOC(=O)[C@H](C)NCc1ccc2c(c1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIInChI=1S/C24H30N2O5/c1-5-31-24(30)15(4)25-11-16-6-7-17-12-26(13-18(17)8-16)23(29)20-9-19(14(2)3)21(27)10-22(20)28/h6-10,14-15,25,27-28H,5,11-13H2,1-4H3/t15-/m0/s1
InChIKeyYTUOZULCLRVEKL-HNNXBMFYSA-N
MW426.51 g/mol
LogP3.42
Rot. Bonds7

About ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate

ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate (PubChem CID 54767296) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate
PubChem CID54767296
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Nameethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate
SMILESCCOC(=O)[C@H](C)NCc1ccc2c(c1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIInChI=1S/C24H30N2O5/c1-5-31-24(30)15(4)25-11-16-6-7-17-12-26(13-18(17)8-16)23(29)20-9-19(14(2)3)21(27)10-22(20)28/h6-10,14-15,25,27-28H,5,11-13H2,1-4H3/t15-/m0/s1
InChIKeyYTUOZULCLRVEKL-HNNXBMFYSA-N
XLogP3.42
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate (CID 54767296) is ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate is CCOC(=O)[C@H](C)NCc1ccc2c(c1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C2.
What is the InChIKey of ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate?
The InChIKey is YTUOZULCLRVEKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-5-31-24(30)15(4)25-11-16-6-7-17-12-26(13-18(17)8-16)23(29)20-9-19(14(2)3)21(27)10-22(20)28/h6-10,14-15,25,27-28H,5,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate?
ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate has a molecular weight of 426.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate is sourced from PubChem (CID 54767296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).