3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate

C92H150ClN5O30P8 — CID 158620856

IUPAC3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate
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)(CCCN)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCN)Oc1ccccc1.CCl.NCCCP(=O)(O)O
InChIInChI=1S/C16H19O3P.C15H24NO4P.C15H23O5P.C14H23N2O4P.C14H22NO5P.C10H15O3P.C4H11O3P.C3H10NO3P.CH3Cl/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;1-3-19-14(17)12(2)16-21(18,11-7-10-15)20-13-8-5-4-6-9-13;1-3-18-14(16)12(2)19-21(17,11-7-10-15)20-13-8-5-4-6-9-13;1-2-3-9-14(11,12)13-10-7-5-4-6-8-10;1-2-3-4-8(5,6)7;4-2-1-3-8(5,6)7;1-2/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;4-6,8-9,12H,3,7,10-11,15H2,1-2H3,(H,16,18);4-6,8-9,12H,3,7,10-11,15H2,1-2H3;4-8H,2-3,9H2,1H3,(H,11,12);2-4H2,1H3,(H2,5,6,7);1-4H2,(H2,5,6,7);1H3/t;2*13-,21?;2*12-,21?;;;;/m.0000..../s1
InChIKeyHXYWPVBFYRHMAG-LVQDDYKISA-N
MW2089.46 g/mol
LogP21.87
Rot. Bonds54

About 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate

3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate (PubChem CID 158620856) has the molecular formula C92H150ClN5O30P8 and a molecular weight of 2089.46 g/mol. Its IUPAC name is 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate.

Molecular Properties

Compound Name3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate
PubChem CID158620856
Molecular FormulaC92H150ClN5O30P8
Molecular Weight2089.46 g/mol
Exact Mass2087.80
IUPAC Name3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate
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)(CCCN)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCN)Oc1ccccc1.CCl.NCCCP(=O)(O)O
InChIInChI=1S/C16H19O3P.C15H24NO4P.C15H23O5P.C14H23N2O4P.C14H22NO5P.C10H15O3P.C4H11O3P.C3H10NO3P.CH3Cl/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;1-3-19-14(17)12(2)16-21(18,11-7-10-15)20-13-8-5-4-6-9-13;1-3-18-14(16)12(2)19-21(17,11-7-10-15)20-13-8-5-4-6-9-13;1-2-3-9-14(11,12)13-10-7-5-4-6-8-10;1-2-3-4-8(5,6)7;4-2-1-3-8(5,6)7;1-2/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;4-6,8-9,12H,3,7,10-11,15H2,1-2H3,(H,16,18);4-6,8-9,12H,3,7,10-11,15H2,1-2H3;4-8H,2-3,9H2,1H3,(H,11,12);2-4H2,1H3,(H2,5,6,7);1-4H2,(H2,5,6,7);1H3/t;2*13-,21?;2*12-,21?;;;;/m.0000..../s1
InChIKeyHXYWPVBFYRHMAG-LVQDDYKISA-N
XLogP21.87
TPSA528.10 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds54
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002089.46
LogP ≤ 521.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate?
The IUPAC name of 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate (CID 158620856) is 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate.
What is the SMILES notation for 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate?
The canonical SMILES for 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate 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)(CCCN)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCCN)Oc1ccccc1.CCl.NCCCP(=O)(O)O.
What is the InChIKey of 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate?
The InChIKey is HXYWPVBFYRHMAG-LVQDDYKISA-N. The full InChI is InChI=1S/C16H19O3P.C15H24NO4P.C15H23O5P.C14H23N2O4P.C14H22NO5P.C10H15O3P.C4H11O3P.C3H10NO3P.CH3Cl/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;1-3-19-14(17)12(2)16-21(18,11-7-10-15)20-13-8-5-4-6-9-13;1-3-18-14(16)12(2)19-21(17,11-7-10-15)20-13-8-5-4-6-9-13;1-2-3-9-14(11,12)13-10-7-5-4-6-8-10;1-2-3-4-8(5,6)7;4-2-1-3-8(5,6)7;1-2/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;4-6,8-9,12H,3,7,10-11,15H2,1-2H3,(H,16,18);4-6,8-9,12H,3,7,10-11,15H2,1-2H3;4-8H,2-3,9H2,1H3,(H,11,12);2-4H2,1H3,(H2,5,6,7);1-4H2,(H2,5,6,7);1H3/t;2*13-,21?;2*12-,21?;;;;/m.0000..../s1.
What are the key properties of 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate?
3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate has a molecular weight of 2089.46 g/mol, XLogP of 21.87, 54 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;chloromethane;ethyl (2S)-2-[[3-aminopropyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[3-aminopropyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate is sourced from PubChem (CID 158620856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).