methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate

C9H17N2O2P — CID 164996696

IUPACmethyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate
SMILESCNCCCC[C@H](NC#P)C(=O)OC
InChIInChI=1S/C9H17N2O2P/c1-10-6-4-3-5-8(11-7-14)9(12)13-2/h8,10-11H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyHQQZIBPURNZTBU-QMMMGPOBSA-N
MW216.22 g/mol
LogP0.83
Rot. Bonds7

About methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate

methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate (PubChem CID 164996696) has the molecular formula C9H17N2O2P and a molecular weight of 216.22 g/mol. Its IUPAC name is methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate
PubChem CID164996696
Molecular FormulaC9H17N2O2P
Molecular Weight216.22 g/mol
Exact Mass216.10
IUPAC Namemethyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate
SMILESCNCCCC[C@H](NC#P)C(=O)OC
InChIInChI=1S/C9H17N2O2P/c1-10-6-4-3-5-8(11-7-14)9(12)13-2/h8,10-11H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyHQQZIBPURNZTBU-QMMMGPOBSA-N
XLogP0.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate?
The IUPAC name of methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate (CID 164996696) is methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate.
What is the SMILES notation for methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate?
The canonical SMILES for methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate is CNCCCC[C@H](NC#P)C(=O)OC.
What is the InChIKey of methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate?
The InChIKey is HQQZIBPURNZTBU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17N2O2P/c1-10-6-4-3-5-8(11-7-14)9(12)13-2/h8,10-11H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate?
methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate has a molecular weight of 216.22 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate is sourced from PubChem (CID 164996696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).