2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate

C19H35N2O8P — CID 129226643

About 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate

2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 129226643) has the molecular formula C19H35N2O8P and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• PubChem CID: 129226643
• Molecular Formula: C19H35N2O8P
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.21
• IUPAC Name: 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1
• InChI: InChI=1S/C19H35N2O8P/c1-7-14(8-2)11-27-18(24)13(3)21-30(25)28-12-19(4,5)16(29-30)17(23)20-10-9-15(22)26-6/h13-14,16H,7-12H2,1-6H3,(H,20,23)(H,21,25)/t13-,16-,30+/m0/s1
• InChIKey: FJGDVJPIZCPYGK-UKZARDOXSA-N
• XLogP: 2.17
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (CID 129226643) is 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)N[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The InChIKey is FJGDVJPIZCPYGK-UKZARDOXSA-N. The full InChI is InChI=1S/C19H35N2O8P/c1-7-14(8-2)11-27-18(24)13(3)21-30(25)28-12-19(4,5)16(29-30)17(23)20-10-9-15(22)26-6/h13-14,16H,7-12H2,1-6H3,(H,20,23)(H,21,25)/t13-,16-,30+/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate has a molecular weight of 450.47 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is sourced from PubChem (CID 129226643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).