[3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium

C16H32N2O10P+ — CID 156962955

IUPAC[3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium
SMILESCC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H31N2O10P/c1-16(2,10-27-29(24,25)26)14(22)15(23)17-7-6-13(21)28-11(8-12(19)20)9-18(3,4)5/h11,14,22H,6-10H2,1-5H3,(H3-,17,19,20,23,24,25,26)/p+1
InChIKeyQFGWSPGUGXALMJ-UHFFFAOYSA-O
MW443.41 g/mol
LogP-0.92
Rot. Bonds13

About [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium

[3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium (PubChem CID 156962955) has the molecular formula C16H32N2O10P+ and a molecular weight of 443.41 g/mol. Its IUPAC name is [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium
PubChem CID156962955
Molecular FormulaC16H32N2O10P+
Molecular Weight443.41 g/mol
Exact Mass443.18
IUPAC Name[3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium
SMILESCC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H31N2O10P/c1-16(2,10-27-29(24,25)26)14(22)15(23)17-7-6-13(21)28-11(8-12(19)20)9-18(3,4)5/h11,14,22H,6-10H2,1-5H3,(H3-,17,19,20,23,24,25,26)/p+1
InChIKeyQFGWSPGUGXALMJ-UHFFFAOYSA-O
XLogP-0.92
TPSA179.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium (CID 156962955) is [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium is CC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium?
The InChIKey is QFGWSPGUGXALMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H31N2O10P/c1-16(2,10-27-29(24,25)26)14(22)15(23)17-7-6-13(21)28-11(8-12(19)20)9-18(3,4)5/h11,14,22H,6-10H2,1-5H3,(H3-,17,19,20,23,24,25,26)/p+1.
What are the key properties of [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium?
[3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium has a molecular weight of 443.41 g/mol, XLogP of -0.92, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium is sourced from PubChem (CID 156962955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).