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

C22H31N2O8P — CID 129226905

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

2,3-dihydro-1H-inden-2-yl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 129226905) has the molecular formula C22H31N2O8P and a molecular weight of 482.47 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yl (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: 2,3-dihydro-1H-inden-2-yl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• PubChem CID: 129226905
• Molecular Formula: C22H31N2O8P
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.18
• IUPAC Name: 2,3-dihydro-1H-inden-2-yl (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)OC2Cc3ccccc3C2)OCC1(C)C
• InChI: InChI=1S/C22H31N2O8P/c1-14(21(27)31-17-11-15-7-5-6-8-16(15)12-17)24-33(28)30-13-22(2,3)19(32-33)20(26)23-10-9-18(25)29-4/h5-8,14,17,19H,9-13H2,1-4H3,(H,23,26)(H,24,28)/t14-,19-,33?/m0/s1
• InChIKey: ILBYVHILBOLDII-KXHYOJEGSA-N
• XLogP: 1.90
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	1.90
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 2,3-dihydro-1H-inden-2-yl (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 2,3-dihydro-1H-inden-2-yl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (CID 129226905) is 2,3-dihydro-1H-inden-2-yl (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 2,3-dihydro-1H-inden-2-yl (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 2,3-dihydro-1H-inden-2-yl (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)OC2Cc3ccccc3C2)OCC1(C)C.

What is the InChIKey of 2,3-dihydro-1H-inden-2-yl (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 ILBYVHILBOLDII-KXHYOJEGSA-N. The full InChI is InChI=1S/C22H31N2O8P/c1-14(21(27)31-17-11-15-7-5-6-8-16(15)12-17)24-33(28)30-13-22(2,3)19(32-33)20(26)23-10-9-18(25)29-4/h5-8,14,17,19H,9-13H2,1-4H3,(H,23,26)(H,24,28)/t14-,19-,33?/m0/s1.

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

2,3-dihydro-1H-inden-2-yl (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 482.47 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1H-inden-2-yl (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 129226905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).