tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate

C24H32ClN3O4 — CID 118429802

IUPACtert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate
SMILESCC(=O)Nc1cc(-c2ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)c2)ccn1
InChIInChI=1S/C24H32ClN3O4/c1-15(2)11-19(28-23(30)32-24(4,5)6)14-31-21-8-7-17(12-20(21)25)18-9-10-26-22(13-18)27-16(3)29/h7-10,12-13,15,19H,11,14H2,1-6H3,(H,28,30)(H,26,27,29)/t19-/m0/s1
InChIKeyZIAMUKTTXRPYST-IBGZPJMESA-N
MW461.99 g/mol
LogP5.68
Rot. Bonds8

About tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate (PubChem CID 118429802) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate
PubChem CID118429802
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC Nametert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate
SMILESCC(=O)Nc1cc(-c2ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)c2)ccn1
InChIInChI=1S/C24H32ClN3O4/c1-15(2)11-19(28-23(30)32-24(4,5)6)14-31-21-8-7-17(12-20(21)25)18-9-10-26-22(13-18)27-16(3)29/h7-10,12-13,15,19H,11,14H2,1-6H3,(H,28,30)(H,26,27,29)/t19-/m0/s1
InChIKeyZIAMUKTTXRPYST-IBGZPJMESA-N
XLogP5.68
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate (CID 118429802) is tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate is CC(=O)Nc1cc(-c2ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)c2)ccn1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate?
The InChIKey is ZIAMUKTTXRPYST-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32ClN3O4/c1-15(2)11-19(28-23(30)32-24(4,5)6)14-31-21-8-7-17(12-20(21)25)18-9-10-26-22(13-18)27-16(3)29/h7-10,12-13,15,19H,11,14H2,1-6H3,(H,28,30)(H,26,27,29)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate has a molecular weight of 461.99 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 118429802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).