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

C21H31N2O8P — CID 129226639

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

2-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 129226639) has the molecular formula C21H31N2O8P and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-phenylethyl (2S)-2-[[(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-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• PubChem CID: 129226639
• Molecular Formula: C21H31N2O8P
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.18
• IUPAC Name: 2-phenylethyl (2S)-2-[[(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]1OP(=O)(N[C@@H](C)C(=O)OCCc2ccccc2)OCC1(C)C
• InChI: InChI=1S/C21H31N2O8P/c1-15(20(26)29-13-11-16-8-6-5-7-9-16)23-32(27)30-14-21(2,3)18(31-32)19(25)22-12-10-17(24)28-4/h5-9,15,18H,10-14H2,1-4H3,(H,22,25)(H,23,27)/t15-,18-,32?/m0/s1
• InChIKey: JXUDCXZLXHLVPA-OWCIBGMZSA-N
• XLogP: 1.98
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	1.98
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-phenylethyl (2S)-2-[[(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-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (CID 129226639) is 2-phenylethyl (2S)-2-[[(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-phenylethyl (2S)-2-[[(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-phenylethyl (2S)-2-[[(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]1OP(=O)(N[C@@H](C)C(=O)OCCc2ccccc2)OCC1(C)C.

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

The InChIKey is JXUDCXZLXHLVPA-OWCIBGMZSA-N. The full InChI is InChI=1S/C21H31N2O8P/c1-15(20(26)29-13-11-16-8-6-5-7-9-16)23-32(27)30-14-21(2,3)18(31-32)19(25)22-12-10-17(24)28-4/h5-9,15,18H,10-14H2,1-4H3,(H,22,25)(H,23,27)/t15-,18-,32?/m0/s1.

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

2-phenylethyl (2S)-2-[[(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 470.46 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (2S)-2-[[(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 129226639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).