N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid

C21H23BN2O4 — CID 140816528

IUPACN-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid
SMILESCB(O)N(C[C@H](O)CN1C(=O)c2ccccc2C1=O)C1Cc2ccccc2C1
InChIInChI=1S/C21H23BN2O4/c1-22(28)24(16-10-14-6-2-3-7-15(14)11-16)13-17(25)12-23-20(26)18-8-4-5-9-19(18)21(23)27/h2-9,16-17,25,28H,10-13H2,1H3/t17-/m1/s1
InChIKeyHVUHCONTJSLHSM-QGZVFWFLSA-N
MW378.24 g/mol
LogP1.22
Rot. Bonds6

About N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid

N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid (PubChem CID 140816528) has the molecular formula C21H23BN2O4 and a molecular weight of 378.24 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid
PubChem CID140816528
Molecular FormulaC21H23BN2O4
Molecular Weight378.24 g/mol
Exact Mass378.18
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid
SMILESCB(O)N(C[C@H](O)CN1C(=O)c2ccccc2C1=O)C1Cc2ccccc2C1
InChIInChI=1S/C21H23BN2O4/c1-22(28)24(16-10-14-6-2-3-7-15(14)11-16)13-17(25)12-23-20(26)18-8-4-5-9-19(18)21(23)27/h2-9,16-17,25,28H,10-13H2,1H3/t17-/m1/s1
InChIKeyHVUHCONTJSLHSM-QGZVFWFLSA-N
XLogP1.22
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid (CID 140816528) is N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid is CB(O)N(C[C@H](O)CN1C(=O)c2ccccc2C1=O)C1Cc2ccccc2C1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid?
The InChIKey is HVUHCONTJSLHSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23BN2O4/c1-22(28)24(16-10-14-6-2-3-7-15(14)11-16)13-17(25)12-23-20(26)18-8-4-5-9-19(18)21(23)27/h2-9,16-17,25,28H,10-13H2,1H3/t17-/m1/s1.
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid?
N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid has a molecular weight of 378.24 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid is sourced from PubChem (CID 140816528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).