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

C18H33N4O8P — CID 129226485

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

piperazin-2-ylmethyl (2R)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 129226485) has the molecular formula C18H33N4O8P and a molecular weight of 464.46 g/mol. Its IUPAC name is piperazin-2-ylmethyl (2R)-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: piperazin-2-ylmethyl (2R)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• PubChem CID: 129226485
• Molecular Formula: C18H33N4O8P
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.20
• IUPAC Name: piperazin-2-ylmethyl (2R)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(N[C@H](C)C(=O)OCC2CNCCN2)OCC1(C)C
• InChI: InChI=1S/C18H33N4O8P/c1-12(17(25)28-10-13-9-19-7-8-20-13)22-31(26)29-11-18(2,3)15(30-31)16(24)21-6-5-14(23)27-4/h12-13,15,19-20H,5-11H2,1-4H3,(H,21,24)(H,22,26)/t12-,13?,15+,31-/m1/s1
• InChIKey: BKEUWKPOHQXZNS-NAJKAUIPSA-N
• XLogP: -0.70
• TPSA: 153.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	4
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 piperazin-2-ylmethyl (2R)-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 piperazin-2-ylmethyl (2R)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (CID 129226485) is piperazin-2-ylmethyl (2R)-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 piperazin-2-ylmethyl (2R)-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 piperazin-2-ylmethyl (2R)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(N[C@H](C)C(=O)OCC2CNCCN2)OCC1(C)C.

What is the InChIKey of piperazin-2-ylmethyl (2R)-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 BKEUWKPOHQXZNS-NAJKAUIPSA-N. The full InChI is InChI=1S/C18H33N4O8P/c1-12(17(25)28-10-13-9-19-7-8-20-13)22-31(26)29-11-18(2,3)15(30-31)16(24)21-6-5-14(23)27-4/h12-13,15,19-20H,5-11H2,1-4H3,(H,21,24)(H,22,26)/t12-,13?,15+,31-/m1/s1.

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

piperazin-2-ylmethyl (2R)-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 464.46 g/mol, XLogP of -0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for piperazin-2-ylmethyl (2R)-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 129226485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).