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

C26H34N3O8P — CID 139351138

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

2-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 139351138) has the molecular formula C26H34N3O8P and a molecular weight of 547.55 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]-3-pyridin-3-ylpropanoate.

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]-3-pyridin-3-ylpropanoate
• PubChem CID: 139351138
• Molecular Formula: C26H34N3O8P
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.21
• 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]-3-pyridin-3-ylpropanoate
• SMILES: COC(=O)CCNC(=O)[C@@H]1OP(=O)(N[C@@H](Cc2cccnc2)C(=O)OCCc2ccccc2)OCC1(C)C
• InChI: InChI=1S/C26H34N3O8P/c1-26(2)18-36-38(33,37-23(26)24(31)28-14-11-22(30)34-3)29-21(16-20-10-7-13-27-17-20)25(32)35-15-12-19-8-5-4-6-9-19/h4-10,13,17,21,23H,11-12,14-16,18H2,1-3H3,(H,28,31)(H,29,33)/t21-,23-,38?/m0/s1
• InChIKey: VQKFVHLWSJRQSQ-PKNBJDCUSA-N
• XLogP: 2.60
• TPSA: 142.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	2.60
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 2-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-pyridin-3-ylpropanoate?

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]-3-pyridin-3-ylpropanoate (CID 139351138) is 2-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-pyridin-3-ylpropanoate.

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]-3-pyridin-3-ylpropanoate?

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]-3-pyridin-3-ylpropanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(N[C@@H](Cc2cccnc2)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]-3-pyridin-3-ylpropanoate?

The InChIKey is VQKFVHLWSJRQSQ-PKNBJDCUSA-N. The full InChI is InChI=1S/C26H34N3O8P/c1-26(2)18-36-38(33,37-23(26)24(31)28-14-11-22(30)34-3)29-21(16-20-10-7-13-27-17-20)25(32)35-15-12-19-8-5-4-6-9-19/h4-10,13,17,21,23H,11-12,14-16,18H2,1-3H3,(H,28,31)(H,29,33)/t21-,23-,38?/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]-3-pyridin-3-ylpropanoate?

2-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 547.55 g/mol, XLogP of 2.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 139351138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).