propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate

C21H36N3O7PS — CID 90399076

About propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate (PubChem CID 90399076) has the molecular formula C21H36N3O7PS and a molecular weight of 505.57 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate
• PubChem CID: 90399076
• Molecular Formula: C21H36N3O7PS
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.20
• IUPAC Name: propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate
• SMILES: CC[C@@H](O[C@@H](C)COP(=O)(N[C@H](C)C(=O)OC(C)C)SC1CCCC1)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H36N3O7PS/c1-6-19(24-12-11-18(25)22-21(24)27)31-15(4)13-29-32(28,33-17-9-7-8-10-17)23-16(5)20(26)30-14(2)3/h11-12,14-17,19H,6-10,13H2,1-5H3,(H,23,28)(H,22,25,27)/t15-,16+,19+,32?/m0/s1
• InChIKey: FKRVTRFFGCIXFE-DCCFCGEZSA-N
• XLogP: 3.58
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate (CID 90399076) is propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate is CC[C@@H](O[C@@H](C)COP(=O)(N[C@H](C)C(=O)OC(C)C)SC1CCCC1)n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate?

The InChIKey is FKRVTRFFGCIXFE-DCCFCGEZSA-N. The full InChI is InChI=1S/C21H36N3O7PS/c1-6-19(24-12-11-18(25)22-21(24)27)31-15(4)13-29-32(28,33-17-9-7-8-10-17)23-16(5)20(26)30-14(2)3/h11-12,14-17,19H,6-10,13H2,1-5H3,(H,23,28)(H,22,25,27)/t15-,16+,19+,32?/m0/s1.

What are the key properties of propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate has a molecular weight of 505.57 g/mol, XLogP of 3.58, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 90399076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).