2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C29H44BN2O12P — CID 177364826

About 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 177364826) has the molecular formula C29H44BN2O12P and a molecular weight of 654.46 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 177364826
• Molecular Formula: C29H44BN2O12P
• Molecular Weight: 654.46 g/mol
• Exact Mass: 654.27
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](B2OC(=O)CN(C)CC(=O)O2)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1
• InChI: InChI=1S/C29H44BN2O12P/c1-8-20(9-2)17-37-27(35)19(3)31-45(36,44-21-13-11-10-12-14-21)38-18-29(6)25-24(39-28(4,5)40-25)26(41-29)30-42-22(33)15-32(7)16-23(34)43-30/h10-14,19-20,24-26H,8-9,15-18H2,1-7H3,(H,31,36)/t19-,24+,25-,26+,29+,45-/m0/s1
• InChIKey: VTKCPSUGWRVADO-YOXLYXNMSA-N
• XLogP: 2.88
• TPSA: 157.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.46
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 177364826) is 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](B2OC(=O)CN(C)CC(=O)O2)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VTKCPSUGWRVADO-YOXLYXNMSA-N. The full InChI is InChI=1S/C29H44BN2O12P/c1-8-20(9-2)17-37-27(35)19(3)31-45(36,44-21-13-11-10-12-14-21)38-18-29(6)25-24(39-28(4,5)40-25)26(41-29)30-42-22(33)15-32(7)16-23(34)43-30/h10-14,19-20,24-26H,8-9,15-18H2,1-7H3,(H,31,36)/t19-,24+,25-,26+,29+,45-/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 654.46 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(3aS,4R,6S,6aS)-2,2,4-trimethyl-6-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 177364826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).