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

C30H40N5O6P — CID 167307939

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

tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 167307939) has the molecular formula C30H40N5O6P and a molecular weight of 597.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 167307939
• Molecular Formula: C30H40N5O6P
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.27
• IUPAC Name: tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1C[C@@H](C)OP(=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccc(C)cc1
• InChI: InChI=1S/C30H40N5O6P/c1-8-38-18-25-33-26-27(23-11-9-10-12-24(23)32-28(26)31)35(25)17-20(3)40-42(37,41-22-15-13-19(2)14-16-22)34-21(4)29(36)39-30(5,6)7/h9-16,20-21H,8,17-18H2,1-7H3,(H2,31,32)(H,34,37)/t20-,21+,42?/m1/s1
• InChIKey: QHFMLAWKSAPOTR-FKTKVYJBSA-N
• XLogP: 5.92
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-methylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-methylphenoxy)phosphoryl]amino]propanoate (CID 167307939) is tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-methylphenoxy)phosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1C[C@@H](C)OP(=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccc(C)cc1.

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

The InChIKey is QHFMLAWKSAPOTR-FKTKVYJBSA-N. The full InChI is InChI=1S/C30H40N5O6P/c1-8-38-18-25-33-26-27(23-11-9-10-12-24(23)32-28(26)31)35(25)17-20(3)40-42(37,41-22-15-13-19(2)14-16-22)34-21(4)29(36)39-30(5,6)7/h9-16,20-21H,8,17-18H2,1-7H3,(H2,31,32)(H,34,37)/t20-,21+,42?/m1/s1.

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

tert-butyl (2S)-2-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 597.65 g/mol, XLogP of 5.92, 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-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 167307939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).