(2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium

C12H33N2O15P4+ — CID 89336531

IUPAC(2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium
SMILESCCC[N+](CCC)(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.C[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C8H23NO12P4.C4H9NO3/c1-3-5-9(6-4-2,7(22(10,11)12)23(13,14)15)8(24(16,17)18)25(19,20)21;1-2(6)3(5)4(7)8/h7-8H,3-6H2,1-2H3,(H7-,10,11,12,13,14,15,16,17,18,19,20,21);2-3,6H,5H2,1H3,(H,7,8)/p+1/t;2-,3+/m.1/s1
InChIKeyNAIYFTOFLMCKON-RCROYASPSA-O
MW569.29 g/mol
LogP-1.32
Rot. Bonds12

About (2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium

(2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium (PubChem CID 89336531) has the molecular formula C12H33N2O15P4+ and a molecular weight of 569.29 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium
PubChem CID89336531
Molecular FormulaC12H33N2O15P4+
Molecular Weight569.29 g/mol
Exact Mass569.08
IUPAC Name(2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium
SMILESCCC[N+](CCC)(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.C[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C8H23NO12P4.C4H9NO3/c1-3-5-9(6-4-2,7(22(10,11)12)23(13,14)15)8(24(16,17)18)25(19,20)21;1-2(6)3(5)4(7)8/h7-8H,3-6H2,1-2H3,(H7-,10,11,12,13,14,15,16,17,18,19,20,21);2-3,6H,5H2,1H3,(H,7,8)/p+1/t;2-,3+/m.1/s1
InChIKeyNAIYFTOFLMCKON-RCROYASPSA-O
XLogP-1.32
TPSA313.67 Ų
H-Bond Donors11
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.29
LogP ≤ 5-1.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium
CID 89336484
(2S,3R)-2-amino-3-hydroxybutanoic acid;propan-1-ol
CID 174830417
(2S,3R)-2-amino-3-hydroxybutanoic acid
CID 158974218
2-amino-3-hydroxybutanoic acid;selane
CID 174980406
(2S,3S)-2-amino-3-hydroxybutanoic acid;hydrochloride
CID 122360052
6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium
CID 89336477
2-amino-3-hydroxybutanoic acid;urea
CID 174908114
2-amino-3-hydroxybutanoic acid;2-amino-3-methylpentanoic acid
CID 22316344
2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid
CID 19098050
2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 146265314
CID 87185843
CID 87185843
potassium;sodium;2-amino-3-hydroxybutanoic acid;hydride
CID 175449231

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium?
The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium (CID 89336531) is (2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium is CCC[N+](CCC)(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.C[C@@H](O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium?
The InChIKey is NAIYFTOFLMCKON-RCROYASPSA-O. The full InChI is InChI=1S/C8H23NO12P4.C4H9NO3/c1-3-5-9(6-4-2,7(22(10,11)12)23(13,14)15)8(24(16,17)18)25(19,20)21;1-2(6)3(5)4(7)8/h7-8H,3-6H2,1-2H3,(H7-,10,11,12,13,14,15,16,17,18,19,20,21);2-3,6H,5H2,1H3,(H,7,8)/p+1/t;2-,3+/m.1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium?
(2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium has a molecular weight of 569.29 g/mol, XLogP of -1.32, 12 rotatable bonds, 11 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium is sourced from PubChem (CID 89336531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).