propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate

C18H28NO5P — CID 153387975

IUPACpropan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESC/C(=C\CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)CO
InChIInChI=1S/C18H28NO5P/c1-14(2)23-18(21)16(4)19-25(22,12-8-9-15(3)13-20)24-17-10-6-5-7-11-17/h5-7,9-11,14,16,20H,8,12-13H2,1-4H3,(H,19,22)/b15-9+/t16-,25?/m0/s1
InChIKeyMRVPZKQGAYTXHJ-WESGCFAHSA-N
MW369.40 g/mol
LogP3.52
Rot. Bonds10

About propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 153387975) has the molecular formula C18H28NO5P and a molecular weight of 369.40 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID153387975
Molecular FormulaC18H28NO5P
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Namepropan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESC/C(=C\CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)CO
InChIInChI=1S/C18H28NO5P/c1-14(2)23-18(21)16(4)19-25(22,12-8-9-15(3)13-20)24-17-10-6-5-7-11-17/h5-7,9-11,14,16,20H,8,12-13H2,1-4H3,(H,19,22)/b15-9+/t16-,25?/m0/s1
InChIKeyMRVPZKQGAYTXHJ-WESGCFAHSA-N
XLogP3.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (CID 153387975) is propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is C/C(=C\CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)CO.
What is the InChIKey of propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is MRVPZKQGAYTXHJ-WESGCFAHSA-N. The full InChI is InChI=1S/C18H28NO5P/c1-14(2)23-18(21)16(4)19-25(22,12-8-9-15(3)13-20)24-17-10-6-5-7-11-17/h5-7,9-11,14,16,20H,8,12-13H2,1-4H3,(H,19,22)/b15-9+/t16-,25?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 369.40 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 153387975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).