3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen

C79H143N5O30P8 — CID 161370593

IUPAC3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen
SMILESCCCCP(=O)(N[C@@H](C)C(=O)OCC)Oc1ccccc1.CCCCP(=O)(O)O.CCCCP(=O)(O)Oc1ccccc1.CCCCP(=O)(Oc1ccccc1)O[C@@H](C)C(=O)OCC.CCCCP(=O)(Oc1ccccc1)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(O)CCCN.CCOC(=O)[C@H](C)OP(=O)(O)CCCN.NCCCP(=O)(O)O.[H][H].[H][H]
InChIInChI=1S/C16H19O3P.C15H24NO4P.C15H23O5P.C10H15O3P.C8H19N2O4P.C8H18NO5P.C4H11O3P.C3H10NO3P.2H2/c1-2-3-14-20(17,18-15-10-6-4-7-11-15)19-16-12-8-5-9-13-16;1-4-6-12-21(18,16-13(3)15(17)19-5-2)20-14-10-8-7-9-11-14;1-4-6-12-21(17,19-13(3)15(16)18-5-2)20-14-10-8-7-9-11-14;1-2-3-9-14(11,12)13-10-7-5-4-6-8-10;1-3-14-8(11)7(2)10-15(12,13)6-4-5-9;1-3-13-8(10)7(2)14-15(11,12)6-4-5-9;1-2-3-4-8(5,6)7;4-2-1-3-8(5,6)7;;/h4-13H,2-3,14H2,1H3;7-11,13H,4-6,12H2,1-3H3,(H,16,18);7-11,13H,4-6,12H2,1-3H3;4-8H,2-3,9H2,1H3,(H,11,12);7H,3-6,9H2,1-2H3,(H2,10,12,13);7H,3-6,9H2,1-2H3,(H,11,12);2-4H2,1H3,(H2,5,6,7);1-4H2,(H2,5,6,7);2*1H/t;2*13-,21?;;2*7-;;;;/m.00.00..../s1
InChIKeyVQKGSDPXINEETE-BZEJXJCASA-N
MW1890.81 g/mol
LogP17.33
Rot. Bonds50

About 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen

3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen (PubChem CID 161370593) has the molecular formula C79H143N5O30P8 and a molecular weight of 1890.81 g/mol. Its IUPAC name is 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen.

Molecular Properties

Compound Name3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen
PubChem CID161370593
Molecular FormulaC79H143N5O30P8
Molecular Weight1890.81 g/mol
Exact Mass1889.77
IUPAC Name3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen
SMILESCCCCP(=O)(N[C@@H](C)C(=O)OCC)Oc1ccccc1.CCCCP(=O)(O)O.CCCCP(=O)(O)Oc1ccccc1.CCCCP(=O)(Oc1ccccc1)O[C@@H](C)C(=O)OCC.CCCCP(=O)(Oc1ccccc1)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(O)CCCN.CCOC(=O)[C@H](C)OP(=O)(O)CCCN.NCCCP(=O)(O)O.[H][H].[H][H]
InChIInChI=1S/C16H19O3P.C15H24NO4P.C15H23O5P.C10H15O3P.C8H19N2O4P.C8H18NO5P.C4H11O3P.C3H10NO3P.2H2/c1-2-3-14-20(17,18-15-10-6-4-7-11-15)19-16-12-8-5-9-13-16;1-4-6-12-21(18,16-13(3)15(17)19-5-2)20-14-10-8-7-9-11-14;1-4-6-12-21(17,19-13(3)15(16)18-5-2)20-14-10-8-7-9-11-14;1-2-3-9-14(11,12)13-10-7-5-4-6-8-10;1-3-14-8(11)7(2)10-15(12,13)6-4-5-9;1-3-13-8(10)7(2)14-15(11,12)6-4-5-9;1-2-3-4-8(5,6)7;4-2-1-3-8(5,6)7;;/h4-13H,2-3,14H2,1H3;7-11,13H,4-6,12H2,1-3H3,(H,16,18);7-11,13H,4-6,12H2,1-3H3;4-8H,2-3,9H2,1H3,(H,11,12);7H,3-6,9H2,1-2H3,(H2,10,12,13);7H,3-6,9H2,1-2H3,(H,11,12);2-4H2,1H3,(H2,5,6,7);1-4H2,(H2,5,6,7);2*1H/t;2*13-,21?;;2*7-;;;;/m.00.00..../s1
InChIKeyVQKGSDPXINEETE-BZEJXJCASA-N
XLogP17.33
TPSA550.10 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds50
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001890.81
LogP ≤ 517.33
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen?
The IUPAC name of 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen (CID 161370593) is 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen.
What is the SMILES notation for 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen?
The canonical SMILES for 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen is CCCCP(=O)(N[C@@H](C)C(=O)OCC)Oc1ccccc1.CCCCP(=O)(O)O.CCCCP(=O)(O)Oc1ccccc1.CCCCP(=O)(Oc1ccccc1)O[C@@H](C)C(=O)OCC.CCCCP(=O)(Oc1ccccc1)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(O)CCCN.CCOC(=O)[C@H](C)OP(=O)(O)CCCN.NCCCP(=O)(O)O.[H][H].[H][H].
What is the InChIKey of 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen?
The InChIKey is VQKGSDPXINEETE-BZEJXJCASA-N. The full InChI is InChI=1S/C16H19O3P.C15H24NO4P.C15H23O5P.C10H15O3P.C8H19N2O4P.C8H18NO5P.C4H11O3P.C3H10NO3P.2H2/c1-2-3-14-20(17,18-15-10-6-4-7-11-15)19-16-12-8-5-9-13-16;1-4-6-12-21(18,16-13(3)15(17)19-5-2)20-14-10-8-7-9-11-14;1-4-6-12-21(17,19-13(3)15(16)18-5-2)20-14-10-8-7-9-11-14;1-2-3-9-14(11,12)13-10-7-5-4-6-8-10;1-3-14-8(11)7(2)10-15(12,13)6-4-5-9;1-3-13-8(10)7(2)14-15(11,12)6-4-5-9;1-2-3-4-8(5,6)7;4-2-1-3-8(5,6)7;;/h4-13H,2-3,14H2,1H3;7-11,13H,4-6,12H2,1-3H3,(H,16,18);7-11,13H,4-6,12H2,1-3H3;4-8H,2-3,9H2,1H3,(H,11,12);7H,3-6,9H2,1-2H3,(H2,10,12,13);7H,3-6,9H2,1-2H3,(H,11,12);2-4H2,1H3,(H2,5,6,7);1-4H2,(H2,5,6,7);2*1H/t;2*13-,21?;;2*7-;;;;/m.00.00..../s1.
What are the key properties of 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen?
3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen has a molecular weight of 1890.81 g/mol, XLogP of 17.33, 50 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen is sourced from PubChem (CID 161370593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).