S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate

C24H41N2O10PS2 — CID 162278478

About S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate

S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate (PubChem CID 162278478) has the molecular formula C24H41N2O10PS2 and a molecular weight of 612.70 g/mol. Its IUPAC name is S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate
• PubChem CID: 162278478
• Molecular Formula: C24H41N2O10PS2
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.19
• IUPAC Name: S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate
• SMILES: CC(=O)SCCCC(=O)CCCC(=O)[C@@H]1O[P@](=O)(OCOC(=O)NCCSC(=O)[C@@H](N)C(C)C)OCC1(C)C
• InChI: InChI=1S/C24H41N2O10PS2/c1-16(2)20(25)22(30)39-13-11-26-23(31)33-15-35-37(32)34-14-24(4,5)21(36-37)19(29)10-6-8-18(28)9-7-12-38-17(3)27/h16,20-21H,6-15,25H2,1-5H3,(H,26,31)/t20-,21-,37-/m0/s1
• InChIKey: FUXKLPSXQXOSPV-JNNZLFMQSA-N
• XLogP: 3.85
• TPSA: 177.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate?

The IUPAC name of S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate (CID 162278478) is S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate.

What is the SMILES notation for S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate?

The canonical SMILES for S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate is CC(=O)SCCCC(=O)CCCC(=O)[C@@H]1O[P@](=O)(OCOC(=O)NCCSC(=O)[C@@H](N)C(C)C)OCC1(C)C.

What is the InChIKey of S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate?

The InChIKey is FUXKLPSXQXOSPV-JNNZLFMQSA-N. The full InChI is InChI=1S/C24H41N2O10PS2/c1-16(2)20(25)22(30)39-13-11-26-23(31)33-15-35-37(32)34-14-24(4,5)21(36-37)19(29)10-6-8-18(28)9-7-12-38-17(3)27/h16,20-21H,6-15,25H2,1-5H3,(H,26,31)/t20-,21-,37-/m0/s1.

What are the key properties of S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate?

S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate has a molecular weight of 612.70 g/mol, XLogP of 3.85, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl] (2S)-2-amino-3-methylbutanethioate is sourced from PubChem (CID 162278478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).