azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate

C5H15N2O4P — CID 137333845

IUPACazanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate
SMILESCP(=O)([O-])CC[C@H]([NH3+])C(=O)[O-].[NH4+]
InChIInChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3/t4-;/m0./s1
InChIKeyZBMRKNMTMPPMMK-WCCKRBBISA-N
MW198.16 g/mol
LogP-2.62
Rot. Bonds4

About azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate

azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate (PubChem CID 137333845) has the molecular formula C5H15N2O4P and a molecular weight of 198.16 g/mol. Its IUPAC name is azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate.

Molecular Properties

Compound Nameazanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate
PubChem CID137333845
Molecular FormulaC5H15N2O4P
Molecular Weight198.16 g/mol
Exact Mass198.08
IUPAC Nameazanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate
SMILESCP(=O)([O-])CC[C@H]([NH3+])C(=O)[O-].[NH4+]
InChIInChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3/t4-;/m0./s1
InChIKeyZBMRKNMTMPPMMK-WCCKRBBISA-N
XLogP-2.62
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 5-2.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate?
The IUPAC name of azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate (CID 137333845) is azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate.
What is the SMILES notation for azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate?
The canonical SMILES for azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate is CP(=O)([O-])CC[C@H]([NH3+])C(=O)[O-].[NH4+].
What is the InChIKey of azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate?
The InChIKey is ZBMRKNMTMPPMMK-WCCKRBBISA-N. The full InChI is InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3/t4-;/m0./s1.
What are the key properties of azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate?
azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate has a molecular weight of 198.16 g/mol, XLogP of -2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate is sourced from PubChem (CID 137333845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).