(2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane

C14H43N2O9P — CID 164952984

IUPAC(2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane
SMILESC.C.C.C.C.C.N[C@@H](CCO)C(=O)O.N[C@@H](CCOP(=O)(O)O)C(=O)O
InChIInChI=1S/C4H10NO6P.C4H9NO3.6CH4/c5-3(4(6)7)1-2-11-12(8,9)10;5-3(1-2-6)4(7)8;;;;;;/h3H,1-2,5H2,(H,6,7)(H2,8,9,10);3,6H,1-2,5H2,(H,7,8);6*1H4/t2*3-;;;;;;/m00....../s1
InChIKeyAUDONIYNNBKCDD-MCZSHYLLSA-N
MW414.48 g/mol
LogP1.50
Rot. Bonds8

About (2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane

(2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane (PubChem CID 164952984) has the molecular formula C14H43N2O9P and a molecular weight of 414.48 g/mol. Its IUPAC name is (2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane
PubChem CID164952984
Molecular FormulaC14H43N2O9P
Molecular Weight414.48 g/mol
Exact Mass414.27
IUPAC Name(2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane
SMILESC.C.C.C.C.C.N[C@@H](CCO)C(=O)O.N[C@@H](CCOP(=O)(O)O)C(=O)O
InChIInChI=1S/C4H10NO6P.C4H9NO3.6CH4/c5-3(4(6)7)1-2-11-12(8,9)10;5-3(1-2-6)4(7)8;;;;;;/h3H,1-2,5H2,(H,6,7)(H2,8,9,10);3,6H,1-2,5H2,(H,7,8);6*1H4/t2*3-;;;;;;/m00....../s1
InChIKeyAUDONIYNNBKCDD-MCZSHYLLSA-N
XLogP1.50
TPSA213.63 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 51.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane?
The IUPAC name of (2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane (CID 164952984) is (2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane.
What is the SMILES notation for (2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane?
The canonical SMILES for (2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane is C.C.C.C.C.C.N[C@@H](CCO)C(=O)O.N[C@@H](CCOP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane?
The InChIKey is AUDONIYNNBKCDD-MCZSHYLLSA-N. The full InChI is InChI=1S/C4H10NO6P.C4H9NO3.6CH4/c5-3(4(6)7)1-2-11-12(8,9)10;5-3(1-2-6)4(7)8;;;;;;/h3H,1-2,5H2,(H,6,7)(H2,8,9,10);3,6H,1-2,5H2,(H,7,8);6*1H4/t2*3-;;;;;;/m00....../s1.
What are the key properties of (2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane?
(2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane has a molecular weight of 414.48 g/mol, XLogP of 1.50, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-hydroxybutanoic acid;(2S)-2-amino-4-phosphonooxybutanoic acid;methane is sourced from PubChem (CID 164952984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).