3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid

C13H37N3O26P8 — CID 88894644

IUPAC3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
SMILESO=C(O)CCN(CCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)CCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H37N3O26P8/c17-9(18)3-8-14(4-1-6-15(10(43(19,20)21)44(22,23)24)11(45(25,26)27)46(28,29)30)5-2-7-16(12(47(31,32)33)48(34,35)36)13(49(37,38)39)50(40,41)42/h10-13H,1-8H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)
InChIKeyWCCOSFHAVHSDLA-UHFFFAOYSA-N
MW899.23 g/mol
LogP-3.30
Rot. Bonds23

About 3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid

3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid (PubChem CID 88894644) has the molecular formula C13H37N3O26P8 and a molecular weight of 899.23 g/mol. Its IUPAC name is 3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
PubChem CID88894644
Molecular FormulaC13H37N3O26P8
Molecular Weight899.23 g/mol
Exact Mass898.96
IUPAC Name3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
SMILESO=C(O)CCN(CCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)CCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H37N3O26P8/c17-9(18)3-8-14(4-1-6-15(10(43(19,20)21)44(22,23)24)11(45(25,26)27)46(28,29)30)5-2-7-16(12(47(31,32)33)48(34,35)36)13(49(37,38)39)50(40,41)42/h10-13H,1-8H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)
InChIKeyWCCOSFHAVHSDLA-UHFFFAOYSA-N
XLogP-3.30
TPSA507.26 Ų
H-Bond Donors17
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.23
LogP ≤ 5-3.30
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
[[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
CID 88894656
4-[bis(2-carboxyethyl)amino]butanoic acid
CID 82330594
(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
CID 88894629
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
6-[2-carboxyethyl(3-carboxypropyl)amino]hexanoic acid
CID 82330595
3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid
CID 11309468
hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid
CID 173007811
3-(dioctadecylamino)propanoic acid
CID 101313756
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-[2-(diethylamino)ethyl-[3-(dimethylamino)propyl]amino]propanoic acid
CID 82330394
3-[pentyl(propyl)amino]propanoic acid
CID 82328254

Frequently Asked Questions

What is the IUPAC name of 3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid?
The IUPAC name of 3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid (CID 88894644) is 3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid.
What is the SMILES notation for 3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid?
The canonical SMILES for 3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid is O=C(O)CCN(CCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)CCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid?
The InChIKey is WCCOSFHAVHSDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H37N3O26P8/c17-9(18)3-8-14(4-1-6-15(10(43(19,20)21)44(22,23)24)11(45(25,26)27)46(28,29)30)5-2-7-16(12(47(31,32)33)48(34,35)36)13(49(37,38)39)50(40,41)42/h10-13H,1-8H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42).
What are the key properties of 3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid?
3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid has a molecular weight of 899.23 g/mol, XLogP of -3.30, 23 rotatable bonds, 17 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid is sourced from PubChem (CID 88894644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).