methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate

C16H22NO4P — CID 166633573

IUPACmethyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(/C=C/C=C(C)C)Oc1ccccc1
InChIInChI=1S/C16H22NO4P/c1-13(2)9-8-12-22(19,17-14(3)16(18)20-4)21-15-10-6-5-7-11-15/h5-12,14H,1-4H3,(H,17,19)/b12-8+/t14-,22?/m0/s1
InChIKeyRRFWHTHWIOSKTH-NVEFUUHHSA-N
MW323.33 g/mol
LogP3.89
Rot. Bonds7

About methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 166633573) has the molecular formula C16H22NO4P and a molecular weight of 323.33 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID166633573
Molecular FormulaC16H22NO4P
Molecular Weight323.33 g/mol
Exact Mass323.13
IUPAC Namemethyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(/C=C/C=C(C)C)Oc1ccccc1
InChIInChI=1S/C16H22NO4P/c1-13(2)9-8-12-22(19,17-14(3)16(18)20-4)21-15-10-6-5-7-11-15/h5-12,14H,1-4H3,(H,17,19)/b12-8+/t14-,22?/m0/s1
InChIKeyRRFWHTHWIOSKTH-NVEFUUHHSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate (CID 166633573) is methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(/C=C/C=C(C)C)Oc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is RRFWHTHWIOSKTH-NVEFUUHHSA-N. The full InChI is InChI=1S/C16H22NO4P/c1-13(2)9-8-12-22(19,17-14(3)16(18)20-4)21-15-10-6-5-7-11-15/h5-12,14H,1-4H3,(H,17,19)/b12-8+/t14-,22?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 323.33 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(1E)-4-methylpenta-1,3-dienyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166633573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).