[[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)

C119H197ClN7O35P7 — CID 158193107

IUPAC[[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)
SMILESCC(C)OC(=O)[C@H](C)N.CC[C@@H](C)OCP(=O)(Cl)Oc1ccccc1.CC[C@@H](C)OC[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/6C17H28NO5P.C11H16ClO3P.C6H13NO2/c6*1-6-14(4)21-12-24(20,23-16-10-8-7-9-11-16)18-15(5)17(19)22-13(2)3;1-3-10(2)14-9-16(12,13)15-11-7-5-4-6-8-11;1-4(2)9-6(8)5(3)7/h6*7-11,13-15H,6,12H2,1-5H3,(H,18,20);4-8,10H,3,9H2,1-2H3;4-5H,7H2,1-3H3/t3*14-,15-,24+;3*14-,15-,24-;10-,16?;5-/m11111110/s1
InChIKeyFZZWOHJSSYPFTP-SEHSUGRISA-N
MW2538.17 g/mol
LogP28.32
Rot. Bonds68

About [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)

[[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate) (PubChem CID 158193107) has the molecular formula C119H197ClN7O35P7 and a molecular weight of 2538.17 g/mol. Its IUPAC name is [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate).

Molecular Properties

Compound Name[[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)
PubChem CID158193107
Molecular FormulaC119H197ClN7O35P7
Molecular Weight2538.17 g/mol
Exact Mass2536.17
IUPAC Name[[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)
SMILESCC(C)OC(=O)[C@H](C)N.CC[C@@H](C)OCP(=O)(Cl)Oc1ccccc1.CC[C@@H](C)OC[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/6C17H28NO5P.C11H16ClO3P.C6H13NO2/c6*1-6-14(4)21-12-24(20,23-16-10-8-7-9-11-16)18-15(5)17(19)22-13(2)3;1-3-10(2)14-9-16(12,13)15-11-7-5-4-6-8-11;1-4(2)9-6(8)5(3)7/h6*7-11,13-15H,6,12H2,1-5H3,(H,18,20);4-8,10H,3,9H2,1-2H3;4-5H,7H2,1-3H3/t3*14-,15-,24+;3*14-,15-,24-;10-,16?;5-/m11111110/s1
InChIKeyFZZWOHJSSYPFTP-SEHSUGRISA-N
XLogP28.32
TPSA531.01 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds68
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002538.17
LogP ≤ 528.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)?
The IUPAC name of [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate) (CID 158193107) is [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate).
What is the SMILES notation for [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)?
The canonical SMILES for [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate) is CC(C)OC(=O)[C@H](C)N.CC[C@@H](C)OCP(=O)(Cl)Oc1ccccc1.CC[C@@H](C)OC[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.CC[C@@H](C)OC[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.
What is the InChIKey of [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)?
The InChIKey is FZZWOHJSSYPFTP-SEHSUGRISA-N. The full InChI is InChI=1S/6C17H28NO5P.C11H16ClO3P.C6H13NO2/c6*1-6-14(4)21-12-24(20,23-16-10-8-7-9-11-16)18-15(5)17(19)22-13(2)3;1-3-10(2)14-9-16(12,13)15-11-7-5-4-6-8-11;1-4(2)9-6(8)5(3)7/h6*7-11,13-15H,6,12H2,1-5H3,(H,18,20);4-8,10H,3,9H2,1-2H3;4-5H,7H2,1-3H3/t3*14-,15-,24+;3*14-,15-,24-;10-,16?;5-/m11111110/s1.
What are the key properties of [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)?
[[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate) has a molecular weight of 2538.17 g/mol, XLogP of 28.32, 68 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-butan-2-yl]oxymethyl-chlorophosphoryl]oxybenzene;propan-2-yl (2S)-2-aminopropanoate;tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate);tris(propan-2-yl (2R)-2-[[[(2R)-butan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate) is sourced from PubChem (CID 158193107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).