(2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid

C21H34NO12PS — CID 149104745

About (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid

(2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid (PubChem CID 149104745) has the molecular formula C21H34NO12PS and a molecular weight of 555.54 g/mol. Its IUPAC name is (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid
• PubChem CID: 149104745
• Molecular Formula: C21H34NO12PS
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.15
• IUPAC Name: (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid
• SMILES: COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)CC(CSC(=O)C(C)(C)C)C(=O)O)OCC1(C)C
• InChI: InChI=1S/C21H34NO12PS/c1-20(2,3)19(28)36-10-13(18(26)27)9-15(24)31-12-33-35(29)32-11-21(4,5)16(34-35)17(25)22-8-7-14(23)30-6/h13,16H,7-12H2,1-6H3,(H,22,25)(H,26,27)/t13?,16-,35?/m0/s1
• InChIKey: QVKXRTSYODSNFM-CEZVPKIRSA-N
• XLogP: 2.13
• TPSA: 180.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid?

The IUPAC name of (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid (CID 149104745) is (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid.

What is the SMILES notation for (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid?

The canonical SMILES for (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)CC(CSC(=O)C(C)(C)C)C(=O)O)OCC1(C)C.

What is the InChIKey of (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid?

The InChIKey is QVKXRTSYODSNFM-CEZVPKIRSA-N. The full InChI is InChI=1S/C21H34NO12PS/c1-20(2,3)19(28)36-10-13(18(26)27)9-15(24)31-12-33-35(29)32-11-21(4,5)16(34-35)17(25)22-8-7-14(23)30-6/h13,16H,7-12H2,1-6H3,(H,22,25)(H,26,27)/t13?,16-,35?/m0/s1.

What are the key properties of (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid?

(2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid has a molecular weight of 555.54 g/mol, XLogP of 2.13, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,2-dimethylpropanoylsulfanylmethyl)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 149104745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).