(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

C30H43N3O3Si — CID 174144245

IUPAC(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCc1c([C@H](CC(=O)O)c2cc3c(c(CO[Si](C(C)C)(C(C)C)C(C)C)c2)CCC3)ccc2c1nnn2C
InChIInChI=1S/C30H43N3O3Si/c1-18(2)37(19(3)4,20(5)6)36-17-24-15-23(14-22-10-9-11-26(22)24)27(16-29(34)35)25-12-13-28-30(21(25)7)31-32-33(28)8/h12-15,18-20,27H,9-11,16-17H2,1-8H3,(H,34,35)/t27-/m1/s1
InChIKeyMIZWDGKHUYFIKL-HHHXNRCGSA-N
MW521.78 g/mol
LogP7.06
Rot. Bonds10

About (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 174144245) has the molecular formula C30H43N3O3Si and a molecular weight of 521.78 g/mol. Its IUPAC name is (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID174144245
Molecular FormulaC30H43N3O3Si
Molecular Weight521.78 g/mol
Exact Mass521.31
IUPAC Name(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCc1c([C@H](CC(=O)O)c2cc3c(c(CO[Si](C(C)C)(C(C)C)C(C)C)c2)CCC3)ccc2c1nnn2C
InChIInChI=1S/C30H43N3O3Si/c1-18(2)37(19(3)4,20(5)6)36-17-24-15-23(14-22-10-9-11-26(22)24)27(16-29(34)35)25-12-13-28-30(21(25)7)31-32-33(28)8/h12-15,18-20,27H,9-11,16-17H2,1-8H3,(H,34,35)/t27-/m1/s1
InChIKeyMIZWDGKHUYFIKL-HHHXNRCGSA-N
XLogP7.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.78
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 174144245) is (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is Cc1c([C@H](CC(=O)O)c2cc3c(c(CO[Si](C(C)C)(C(C)C)C(C)C)c2)CCC3)ccc2c1nnn2C.
What is the InChIKey of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is MIZWDGKHUYFIKL-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H43N3O3Si/c1-18(2)37(19(3)4,20(5)6)36-17-24-15-23(14-22-10-9-11-26(22)24)27(16-29(34)35)25-12-13-28-30(21(25)7)31-32-33(28)8/h12-15,18-20,27H,9-11,16-17H2,1-8H3,(H,34,35)/t27-/m1/s1.
What are the key properties of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 521.78 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 174144245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).