butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate

C49H94IN4O21P7 — CID 158530780

IUPACbutyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate
SMILESCCCCP(=O)(N[C@H](C)C(=O)OCC)Oc1ccccc1.CCCCP(=O)(O)Oc1ccccc1.CCCCP(=O)(OP)O[C@H](C)C(=O)OCC.CCOC(=O)COP(=O)(CCCN)OI.CCOC(=O)[C@@H](C)NP(=O)(CCCN)OP
InChIInChI=1S/C15H24NO4P.C10H15O3P.C9H20O5P2.C8H20N2O4P2.C7H15INO5P/c1-4-6-12-21(18,16-13(3)15(17)19-5-2)20-14-10-8-7-9-11-14;1-2-3-9-14(11,12)13-10-7-5-4-6-8-10;1-4-6-7-16(11,14-15)13-8(3)9(10)12-5-2;1-3-13-8(11)7(2)10-16(12,14-15)6-4-5-9;1-2-12-7(10)6-13-15(11,14-8)5-3-4-9/h7-11,13H,4-6,12H2,1-3H3,(H,16,18);4-8H,2-3,9H2,1H3,(H,11,12);8H,4-7,15H2,1-3H3;7H,3-6,9,15H2,1-2H3,(H,10,12);2-6,9H2,1H3/t13-,21?;;8-,16?;7-,16?;/m1.11./s1
InChIKeyHNILAFQMKQFCTF-STKNWOLRSA-N
MW1419.02 g/mol
LogP11.76
Rot. Bonds38

About butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate

butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate (PubChem CID 158530780) has the molecular formula C49H94IN4O21P7 and a molecular weight of 1419.02 g/mol. Its IUPAC name is butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate.

Molecular Properties

Compound Namebutyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate
PubChem CID158530780
Molecular FormulaC49H94IN4O21P7
Molecular Weight1419.02 g/mol
Exact Mass1418.36
IUPAC Namebutyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate
SMILESCCCCP(=O)(N[C@H](C)C(=O)OCC)Oc1ccccc1.CCCCP(=O)(O)Oc1ccccc1.CCCCP(=O)(OP)O[C@H](C)C(=O)OCC.CCOC(=O)COP(=O)(CCCN)OI.CCOC(=O)[C@@H](C)NP(=O)(CCCN)OP
InChIInChI=1S/C15H24NO4P.C10H15O3P.C9H20O5P2.C8H20N2O4P2.C7H15INO5P/c1-4-6-12-21(18,16-13(3)15(17)19-5-2)20-14-10-8-7-9-11-14;1-2-3-9-14(11,12)13-10-7-5-4-6-8-10;1-4-6-7-16(11,14-15)13-8(3)9(10)12-5-2;1-3-13-8(11)7(2)10-16(12,14-15)6-4-5-9;1-2-12-7(10)6-13-15(11,14-8)5-3-4-9/h7-11,13H,4-6,12H2,1-3H3,(H,16,18);4-8H,2-3,9H2,1H3,(H,11,12);8H,4-7,15H2,1-3H3;7H,3-6,9,15H2,1-2H3,(H,10,12);2-6,9H2,1H3/t13-,21?;;8-,16?;7-,16?;/m1.11./s1
InChIKeyHNILAFQMKQFCTF-STKNWOLRSA-N
XLogP11.76
TPSA351.49 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.02
LogP ≤ 511.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate?
The IUPAC name of butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate (CID 158530780) is butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate.
What is the SMILES notation for butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate?
The canonical SMILES for butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate is CCCCP(=O)(N[C@H](C)C(=O)OCC)Oc1ccccc1.CCCCP(=O)(O)Oc1ccccc1.CCCCP(=O)(OP)O[C@H](C)C(=O)OCC.CCOC(=O)COP(=O)(CCCN)OI.CCOC(=O)[C@@H](C)NP(=O)(CCCN)OP.
What is the InChIKey of butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate?
The InChIKey is HNILAFQMKQFCTF-STKNWOLRSA-N. The full InChI is InChI=1S/C15H24NO4P.C10H15O3P.C9H20O5P2.C8H20N2O4P2.C7H15INO5P/c1-4-6-12-21(18,16-13(3)15(17)19-5-2)20-14-10-8-7-9-11-14;1-2-3-9-14(11,12)13-10-7-5-4-6-8-10;1-4-6-7-16(11,14-15)13-8(3)9(10)12-5-2;1-3-13-8(11)7(2)10-16(12,14-15)6-4-5-9;1-2-12-7(10)6-13-15(11,14-8)5-3-4-9/h7-11,13H,4-6,12H2,1-3H3,(H,16,18);4-8H,2-3,9H2,1H3,(H,11,12);8H,4-7,15H2,1-3H3;7H,3-6,9,15H2,1-2H3,(H,10,12);2-6,9H2,1H3/t13-,21?;;8-,16?;7-,16?;/m1.11./s1.
What are the key properties of butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate?
butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate has a molecular weight of 1419.02 g/mol, XLogP of 11.76, 38 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(phenoxy)phosphinic acid;ethyl 2-[3-aminopropyl(iodooxy)phosphoryl]oxyacetate;ethyl (2R)-2-[[3-aminopropyl(phosphanyloxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2R)-2-[butyl(phosphanyloxy)phosphoryl]oxypropanoate is sourced from PubChem (CID 158530780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).