(2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium

C11H31N2O14P4+ — CID 89336484

IUPAC(2S)-2-aminopropanoic 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](N)C(=O)O
InChIInChI=1S/C8H23NO12P4.C3H7NO2/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(4)3(5)6/h7-8H,3-6H2,1-2H3,(H7-,10,11,12,13,14,15,16,17,18,19,20,21);2H,4H2,1H3,(H,5,6)/p+1/t;2-/m.0/s1
InChIKeyQNKIDBAWXAQVGT-WNQIDUERSA-O
MW539.27 g/mol
LogP-0.68
Rot. Bonds11

About (2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium

(2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium (PubChem CID 89336484) has the molecular formula C11H31N2O14P4+ and a molecular weight of 539.27 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium
PubChem CID89336484
Molecular FormulaC11H31N2O14P4+
Molecular Weight539.27 g/mol
Exact Mass539.07
IUPAC Name(2S)-2-aminopropanoic 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](N)C(=O)O
InChIInChI=1S/C8H23NO12P4.C3H7NO2/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(4)3(5)6/h7-8H,3-6H2,1-2H3,(H7-,10,11,12,13,14,15,16,17,18,19,20,21);2H,4H2,1H3,(H,5,6)/p+1/t;2-/m.0/s1
InChIKeyQNKIDBAWXAQVGT-WNQIDUERSA-O
XLogP-0.68
TPSA293.44 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.27
LogP ≤ 5-0.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2-amino-3-hydroxybutanoic acid;bis(diphosphonomethyl)-dipropylazanium
CID 89336531
6-aminohexan-1-ol;bis(diphosphonomethyl)-dipropylazanium
CID 89336477
aminophosphonic acid;(2R)-2-aminopropanoic acid
CID 118047649
(2S)-2-aminopropanoic acid
CID 18446182
(2R)-2-aminopropanoic acid
CID 18611140
(2S)-2-aminopropanoic acid
CID 5950
2-aminopropanoic acid;tetraethylazanium
CID 175034793
(2S)-2-aminopropanoic acid;propane-1,1-diamine
CID 88729324
CID 86589108
CID 86589108
(2S)-2-aminopropanoic acid;polane
CID 173022618
tris(2-aminopropanoic acid);cobalt
CID 50909705
(2R)-2-aminopropanoic acid;phosphane
CID 157319334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium?
The IUPAC name of (2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium (CID 89336484) is (2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium.
What is the SMILES notation for (2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium?
The canonical SMILES for (2S)-2-aminopropanoic 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](N)C(=O)O.
What is the InChIKey of (2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium?
The InChIKey is QNKIDBAWXAQVGT-WNQIDUERSA-O. The full InChI is InChI=1S/C8H23NO12P4.C3H7NO2/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(4)3(5)6/h7-8H,3-6H2,1-2H3,(H7-,10,11,12,13,14,15,16,17,18,19,20,21);2H,4H2,1H3,(H,5,6)/p+1/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium?
(2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium has a molecular weight of 539.27 g/mol, XLogP of -0.68, 11 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;bis(diphosphonomethyl)-dipropylazanium is sourced from PubChem (CID 89336484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).