2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate

C22H38N3O11PS — CID 134210564

About 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate

2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate (PubChem CID 134210564) has the molecular formula C22H38N3O11PS and a molecular weight of 583.60 g/mol. Its IUPAC name is 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
• PubChem CID: 134210564
• Molecular Formula: C22H38N3O11PS
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.20
• IUPAC Name: 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
• SMILES: CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P@](=O)(OCOC(=O)NCCOC(=O)C(C)(C)C)OCC1(C)C
• InChI: InChI=1S/C22H38N3O11PS/c1-15(26)38-12-10-23-16(27)7-8-24-18(28)17-22(5,6)13-34-37(31,36-17)35-14-33-20(30)25-9-11-32-19(29)21(2,3)4/h17H,7-14H2,1-6H3,(H,23,27)(H,24,28)(H,25,30)/t17-,37-/m0/s1
• InChIKey: HCVGILDJDHUHGC-ZUDGJFPWSA-N
• XLogP: 1.73
• TPSA: 184.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate (CID 134210564) is 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate is CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P@](=O)(OCOC(=O)NCCOC(=O)C(C)(C)C)OCC1(C)C.

What is the InChIKey of 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate?

The InChIKey is HCVGILDJDHUHGC-ZUDGJFPWSA-N. The full InChI is InChI=1S/C22H38N3O11PS/c1-15(26)38-12-10-23-16(27)7-8-24-18(28)17-22(5,6)13-34-37(31,36-17)35-14-33-20(30)25-9-11-32-19(29)21(2,3)4/h17H,7-14H2,1-6H3,(H,23,27)(H,24,28)(H,25,30)/t17-,37-/m0/s1.

What are the key properties of 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate?

2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate has a molecular weight of 583.60 g/mol, XLogP of 1.73, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134210564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).