tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate

About tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate

tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 161404055) has the molecular formula C31H42N5O6P and a molecular weight of 611.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID	161404055
Molecular Formula	C31H42N5O6P
Molecular Weight	611.68 g/mol
Exact Mass	611.29
IUPAC Name	tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate
SMILES	CCOCc1nc2c(N)nc3ccccc3c2n1[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccccc1)C(C)C
InChI	InChI=1S/C31H42N5O6P/c1-8-39-19-26-34-27-28(23-16-12-13-17-24(23)33-29(27)32)36(26)25(20(2)3)18-40-43(38,42-22-14-10-9-11-15-22)35-21(4)30(37)41-31(5,6)7/h9-17,20-21,25H,8,18-19H2,1-7H3,(H2,32,33)(H,35,38)/t21-,25+,43-/m0/s1
InChIKey	VUPKIOLPLYQEEU-HRTUVAKUSA-N
XLogP	6.42
TPSA	139.82 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	6.42
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]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate (CID 161404055) is tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccccc1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VUPKIOLPLYQEEU-HRTUVAKUSA-N. The full InChI is InChI=1S/C31H42N5O6P/c1-8-39-19-26-34-27-28(23-16-12-13-17-24(23)33-29(27)32)36(26)25(20(2)3)18-40-43(38,42-22-14-10-9-11-15-22)35-21(4)30(37)41-31(5,6)7/h9-17,20-21,25H,8,18-19H2,1-7H3,(H2,32,33)(H,35,38)/t21-,25+,43-/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]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate?

tert-butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 611.68 g/mol, XLogP of 6.42, 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]-3-methylbutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161404055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).