3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid

C9H18NO8P — CID 131

IUPAC3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid
SMILESCC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)O
InChIInChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)
InChIKeyXHFVGHPGDLDEQO-UHFFFAOYSA-N
MW299.22 g/mol
LogP-0.93
Rot. Bonds8

About 3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid

3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid (PubChem CID 131) has the molecular formula C9H18NO8P and a molecular weight of 299.22 g/mol. Its IUPAC name is 3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid
PubChem CID131
Molecular FormulaC9H18NO8P
Molecular Weight299.22 g/mol
Exact Mass299.08
IUPAC Name3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid
SMILESCC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)O
InChIInChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)
InChIKeyXHFVGHPGDLDEQO-UHFFFAOYSA-N
XLogP-0.93
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid?
The IUPAC name of 3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid (CID 131) is 3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid is CC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid?
The InChIKey is XHFVGHPGDLDEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17).
What are the key properties of 3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid?
3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid has a molecular weight of 299.22 g/mol, XLogP of -0.93, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid is sourced from PubChem (CID 131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).