tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C29H34N3O8P — CID 5496077

About tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 5496077) has the molecular formula C29H34N3O8P and a molecular weight of 583.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 5496077
• Molecular Formula: C29H34N3O8P
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.21
• IUPAC Name: tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• SMILES: Cc1cn([C@H]2C=C[C@@H](COP(=O)(N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H34N3O8P/c1-20-18-32(28(35)30-26(20)33)25-16-15-23(38-25)19-37-41(36,40-22-13-9-6-10-14-22)31-24(27(34)39-29(2,3)4)17-21-11-7-5-8-12-21/h5-16,18,23-25H,17,19H2,1-4H3,(H,31,36)(H,30,33,35)/t23-,24-,25+,41?/m0/s1
• InChIKey: WHJATGZAKVRVBM-YYAMGYDZSA-N
• XLogP: 4.04
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 5496077) is tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is Cc1cn([C@H]2C=C[C@@H](COP(=O)(N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is WHJATGZAKVRVBM-YYAMGYDZSA-N. The full InChI is InChI=1S/C29H34N3O8P/c1-20-18-32(28(35)30-26(20)33)25-16-15-23(38-25)19-37-41(36,40-22-13-9-6-10-14-22)31-24(27(34)39-29(2,3)4)17-21-11-7-5-8-12-21/h5-16,18,23-25H,17,19H2,1-4H3,(H,31,36)(H,30,33,35)/t23-,24-,25+,41?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 583.58 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5496077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).