(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid

C13H37N3O26P8 — CID 88894629

IUPAC(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(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/c1-8(9(17)18)14(4-2-6-15(10(43(19,20)21)44(22,23)24)11(45(25,26)27)46(28,29)30)5-3-7-16(12(47(31,32)33)48(34,35)36)13(49(37,38)39)50(40,41)42/h8,10-13H,2-7H2,1H3,(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)/t8-/m0/s1
InChIKeyLYHWQLMDTYYNCR-QMMMGPOBSA-N
MW899.23 g/mol
LogP-3.30
Rot. Bonds22

About (2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid

(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid (PubChem CID 88894629) has the molecular formula C13H37N3O26P8 and a molecular weight of 899.23 g/mol. Its IUPAC name is (2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
PubChem CID88894629
Molecular FormulaC13H37N3O26P8
Molecular Weight899.23 g/mol
Exact Mass898.96
IUPAC Name(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(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/c1-8(9(17)18)14(4-2-6-15(10(43(19,20)21)44(22,23)24)11(45(25,26)27)46(28,29)30)5-3-7-16(12(47(31,32)33)48(34,35)36)13(49(37,38)39)50(40,41)42/h8,10-13H,2-7H2,1H3,(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)/t8-/m0/s1
InChIKeyLYHWQLMDTYYNCR-QMMMGPOBSA-N
XLogP-3.30
TPSA507.26 Ų
H-Bond Donors17
H-Bond Acceptors12
Rotatable Bonds22
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[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
CID 88894644
(2S)-2-(didecylamino)propanoic acid
CID 54553800
2-[di(undecyl)amino]propanoic acid
CID 101313686
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
2-[3-(dimethylamino)propyl-ethylamino]propanoic acid
CID 102994663
hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid
CID 173007811
(2S)-2-(diethylamino)propanoic acid
CID 18664197
[[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid
CID 88718653
2-[2-carboxyethyl(propyl)amino]propanoic acid
CID 82328060
2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 19033802
2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride
CID 88693647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid (CID 88894629) is (2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid is C[C@@H](C(=O)O)N(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 (2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid?
The InChIKey is LYHWQLMDTYYNCR-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H37N3O26P8/c1-8(9(17)18)14(4-2-6-15(10(43(19,20)21)44(22,23)24)11(45(25,26)27)46(28,29)30)5-3-7-16(12(47(31,32)33)48(34,35)36)13(49(37,38)39)50(40,41)42/h8,10-13H,2-7H2,1H3,(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)/t8-/m0/s1.
What are the key properties of (2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid?
(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid has a molecular weight of 899.23 g/mol, XLogP of -3.30, 22 rotatable bonds, 17 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid is sourced from PubChem (CID 88894629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).