benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate

C27H39N2O12PS — CID 137360538

About benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate

benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate (PubChem CID 137360538) has the molecular formula C27H39N2O12PS and a molecular weight of 646.65 g/mol. Its IUPAC name is benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate
• PubChem CID: 137360538
• Molecular Formula: C27H39N2O12PS
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.20
• IUPAC Name: benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)NC(CSC(=O)C(C)(C)C)C(=O)OCc2ccccc2)OCC1(C)C
• InChI: InChI=1S/C27H39N2O12PS/c1-26(2,3)24(33)43-15-19(23(32)37-14-18-10-8-7-9-11-18)29-25(34)38-17-40-42(35)39-16-27(4,5)21(41-42)22(31)28-13-12-20(30)36-6/h7-11,19,21H,12-17H2,1-6H3,(H,28,31)(H,29,34)/t19?,21-,42+/m0/s1
• InChIKey: UGJGWVGAQMNMPA-WTWRHCQLSA-N
• XLogP: 3.33
• TPSA: 181.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate?

The IUPAC name of benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate (CID 137360538) is benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate.

What is the SMILES notation for benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate?

The canonical SMILES for benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)NC(CSC(=O)C(C)(C)C)C(=O)OCc2ccccc2)OCC1(C)C.

What is the InChIKey of benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate?

The InChIKey is UGJGWVGAQMNMPA-WTWRHCQLSA-N. The full InChI is InChI=1S/C27H39N2O12PS/c1-26(2,3)24(33)43-15-19(23(32)37-14-18-10-8-7-9-11-18)29-25(34)38-17-40-42(35)39-16-27(4,5)21(41-42)22(31)28-13-12-20(30)36-6/h7-11,19,21H,12-17H2,1-6H3,(H,28,31)(H,29,34)/t19?,21-,42+/m0/s1.

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

benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate has a molecular weight of 646.65 g/mol, XLogP of 3.33, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate is sourced from PubChem (CID 137360538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).