butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate

C25H37N4O7P — CID 144828801

About butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate

butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate (PubChem CID 144828801) has the molecular formula C25H37N4O7P and a molecular weight of 536.57 g/mol. Its IUPAC name is butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
• PubChem CID: 144828801
• Molecular Formula: C25H37N4O7P
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.24
• IUPAC Name: butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
• SMILES: CCC(C)OC(=O)[C@H](C)NP(OC[C@]1(C)CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc(CN)cc1
• InChI: InChI=1S/C25H37N4O7P/c1-6-17(3)34-23(31)18(4)28-37(36-20-9-7-19(14-26)8-10-20)33-15-25(5)13-16(2)22(35-25)29-12-11-21(30)27-24(29)32/h7-12,16-18,22,28H,6,13-15,26H2,1-5H3,(H,27,30,32)/t16?,17?,18-,22?,25-,37?/m0/s1
• InChIKey: ZSKGXCAVALDFRF-GMAVLUIFSA-N
• XLogP: 2.95
• TPSA: 146.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
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 butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The IUPAC name of butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate (CID 144828801) is butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

What is the SMILES notation for butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The canonical SMILES for butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate is CCC(C)OC(=O)[C@H](C)NP(OC[C@]1(C)CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc(CN)cc1.

What is the InChIKey of butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The InChIKey is ZSKGXCAVALDFRF-GMAVLUIFSA-N. The full InChI is InChI=1S/C25H37N4O7P/c1-6-17(3)34-23(31)18(4)28-37(36-20-9-7-19(14-26)8-10-20)33-15-25(5)13-16(2)22(35-25)29-12-11-21(30)27-24(29)32/h7-12,16-18,22,28H,6,13-15,26H2,1-5H3,(H,27,30,32)/t16?,17?,18-,22?,25-,37?/m0/s1.

What are the key properties of butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate has a molecular weight of 536.57 g/mol, XLogP of 2.95, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 144828801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).