2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid

C14H36N2O30P8 — CID 87259423

IUPAC2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid
SMILESCCCN(C(P(=O)(O)O)P(=O)(O)O)C(OC(C(=O)O)C(OC(N(CCC)C(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)C(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C14H36N2O30P8/c1-3-5-15(11(47(21,22)23)48(24,25)26)13(51(33,34)35,52(36,37)38)45-7(9(17)18)8(10(19)20)46-14(53(39,40)41,54(42,43)44)16(6-4-2)12(49(27,28)29)50(30,31)32/h7-8,11-12H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)(H2,39,40,41)(H2,42,43,44)
InChIKeyHIBKYBKRHPBEIN-UHFFFAOYSA-N
MW960.22 g/mol
LogP-3.44
Rot. Bonds23

About 2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid

2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid (PubChem CID 87259423) has the molecular formula C14H36N2O30P8 and a molecular weight of 960.22 g/mol. Its IUPAC name is 2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid
PubChem CID87259423
Molecular FormulaC14H36N2O30P8
Molecular Weight960.22 g/mol
Exact Mass959.93
IUPAC Name2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid
SMILESCCCN(C(P(=O)(O)O)P(=O)(O)O)C(OC(C(=O)O)C(OC(N(CCC)C(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)C(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C14H36N2O30P8/c1-3-5-15(11(47(21,22)23)48(24,25)26)13(51(33,34)35,52(36,37)38)45-7(9(17)18)8(10(19)20)46-14(53(39,40)41,54(42,43)44)16(6-4-2)12(49(27,28)29)50(30,31)32/h7-8,11-12H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)(H2,39,40,41)(H2,42,43,44)
InChIKeyHIBKYBKRHPBEIN-UHFFFAOYSA-N
XLogP-3.44
TPSA559.78 Ų
H-Bond Donors18
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.22
LogP ≤ 5-3.44
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid
CID 89336510
[2-(dipropylamino)-2-oxoethyl]phosphonic acid
CID 19906185
[[diphosphonomethyl(ethyl)amino]-[[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]-(4-hydroxybutyl)amino]-phosphonomethyl]phosphonic acid
CID 87259673
2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine
CID 139301473
2-tert-butyl-2-phosphonopentanoic acid
CID 151801076
[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine
CID 89336493
2-butoxy-3-hydroxybutanoic acid
CID 57027353
2-hydroxy-4-phosphonobutanoic acid;methanol
CID 175009801
3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
[[1-aminopropan-2-yl(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
CID 23134828
2-(methylamino)-2-phosphonoacetic acid
CID 89177794
(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
CID 88894629

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid?
The IUPAC name of 2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid (CID 87259423) is 2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid.
What is the SMILES notation for 2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid?
The canonical SMILES for 2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid is CCCN(C(P(=O)(O)O)P(=O)(O)O)C(OC(C(=O)O)C(OC(N(CCC)C(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)C(=O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid?
The InChIKey is HIBKYBKRHPBEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H36N2O30P8/c1-3-5-15(11(47(21,22)23)48(24,25)26)13(51(33,34)35,52(36,37)38)45-7(9(17)18)8(10(19)20)46-14(53(39,40)41,54(42,43)44)16(6-4-2)12(49(27,28)29)50(30,31)32/h7-8,11-12H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)(H2,39,40,41)(H2,42,43,44).
What are the key properties of 2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid?
2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid has a molecular weight of 960.22 g/mol, XLogP of -3.44, 23 rotatable bonds, 18 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[diphosphonomethyl(propyl)amino]-diphosphonomethoxy]butanedioic acid is sourced from PubChem (CID 87259423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).