tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate

About tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate (PubChem CID 167308267) has the molecular formula C31H41ClN5O6P and a molecular weight of 646.13 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name	tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate
PubChem CID	167308267
Molecular Formula	C31H41ClN5O6P
Molecular Weight	646.13 g/mol
Exact Mass	645.25
IUPAC Name	tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate
SMILES	CCOCc1nc2c(N)nc3ccccc3c2n1[C@@H](C)COP(=O)(N[C@H](C(=O)OC(C)(C)C)C(C)C)Oc1ccc(Cl)cc1
InChI	InChI=1S/C31H41ClN5O6P/c1-8-40-18-25-35-27-28(23-11-9-10-12-24(23)34-29(27)33)37(25)20(4)17-41-44(39,43-22-15-13-21(32)14-16-22)36-26(19(2)3)30(38)42-31(5,6)7/h9-16,19-20,26H,8,17-18H2,1-7H3,(H2,33,34)(H,36,39)/t20-,26-,44?/m0/s1
InChIKey	OTZADQFHECUYKT-CYKKFFAFSA-N
XLogP	7.08
TPSA	139.82 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.13
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate (CID 167308267) is tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate is CCOCc1nc2c(N)nc3ccccc3c2n1[C@@H](C)COP(=O)(N[C@H](C(=O)OC(C)(C)C)C(C)C)Oc1ccc(Cl)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate?

The InChIKey is OTZADQFHECUYKT-CYKKFFAFSA-N. The full InChI is InChI=1S/C31H41ClN5O6P/c1-8-40-18-25-35-27-28(23-11-9-10-12-24(23)34-29(27)33)37(25)20(4)17-41-44(39,43-22-15-13-21(32)14-16-22)36-26(19(2)3)30(38)42-31(5,6)7/h9-16,19-20,26H,8,17-18H2,1-7H3,(H2,33,34)(H,36,39)/t20-,26-,44?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate?

tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate has a molecular weight of 646.13 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-(4-chlorophenoxy)phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 167308267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).