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

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

tert-butyl (2S)-2-[[[(2S)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166582317) has the molecular formula C29H38N5O6P and a molecular weight of 583.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	tert-butyl (2S)-2-[[[(2S)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
PubChem CID	166582317
Molecular Formula	C29H38N5O6P
Molecular Weight	583.63 g/mol
Exact Mass	583.26
IUPAC Name	tert-butyl (2S)-2-[[[(2S)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILES	CCOCc1nc2c(N)nc3ccccc3c2n1C[C@H](C)O[P@](=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccccc1
InChI	InChI=1S/C29H38N5O6P/c1-7-37-18-24-32-25-26(22-15-11-12-16-23(22)31-27(25)30)34(24)17-19(2)39-41(36,40-21-13-9-8-10-14-21)33-20(3)28(35)38-29(4,5)6/h8-16,19-20H,7,17-18H2,1-6H3,(H2,30,31)(H,33,36)/t19-,20-,41+/m0/s1
InChIKey	LEDTXOMXOKQDNE-DKMLTARXSA-N
XLogP	5.62
TPSA	139.82 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	5.62
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)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[[(2S)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 166582317) is tert-butyl (2S)-2-[[[(2S)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for tert-butyl (2S)-2-[[[(2S)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1C[C@H](C)O[P@](=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccccc1.

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

The InChIKey is LEDTXOMXOKQDNE-DKMLTARXSA-N. The full InChI is InChI=1S/C29H38N5O6P/c1-7-37-18-24-32-25-26(22-15-11-12-16-23(22)31-27(25)30)34(24)17-19(2)39-41(36,40-21-13-9-8-10-14-21)33-20(3)28(35)38-29(4,5)6/h8-16,19-20H,7,17-18H2,1-6H3,(H2,30,31)(H,33,36)/t19-,20-,41+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[(2S)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

tert-butyl (2S)-2-[[[(2S)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 583.63 g/mol, XLogP of 5.62, 12 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)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).