(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid

C15H21INO5P — CID 171775227

IUPAC(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid
SMILESC/C(=C\CCP(=O)(N[C@@H](C)C(=O)O)Oc1ccc(I)cc1)CO
InChIInChI=1S/C15H21INO5P/c1-11(10-18)4-3-9-23(21,17-12(2)15(19)20)22-14-7-5-13(16)6-8-14/h4-8,12,18H,3,9-10H2,1-2H3,(H,17,21)(H,19,20)/b11-4+/t12-,23?/m0/s1
InChIKeyHKOCQPHUJWJCJH-WBLQOHFWSA-N
MW453.21 g/mol
LogP3.25
Rot. Bonds9

About (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid

(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid (PubChem CID 171775227) has the molecular formula C15H21INO5P and a molecular weight of 453.21 g/mol. Its IUPAC name is (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid
PubChem CID171775227
Molecular FormulaC15H21INO5P
Molecular Weight453.21 g/mol
Exact Mass453.02
IUPAC Name(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid
SMILESC/C(=C\CCP(=O)(N[C@@H](C)C(=O)O)Oc1ccc(I)cc1)CO
InChIInChI=1S/C15H21INO5P/c1-11(10-18)4-3-9-23(21,17-12(2)15(19)20)22-14-7-5-13(16)6-8-14/h4-8,12,18H,3,9-10H2,1-2H3,(H,17,21)(H,19,20)/b11-4+/t12-,23?/m0/s1
InChIKeyHKOCQPHUJWJCJH-WBLQOHFWSA-N
XLogP3.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.21
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid (CID 171775227) is (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid is C/C(=C\CCP(=O)(N[C@@H](C)C(=O)O)Oc1ccc(I)cc1)CO.
What is the InChIKey of (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid?
The InChIKey is HKOCQPHUJWJCJH-WBLQOHFWSA-N. The full InChI is InChI=1S/C15H21INO5P/c1-11(10-18)4-3-9-23(21,17-12(2)15(19)20)22-14-7-5-13(16)6-8-14/h4-8,12,18H,3,9-10H2,1-2H3,(H,17,21)(H,19,20)/b11-4+/t12-,23?/m0/s1.
What are the key properties of (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid?
(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid has a molecular weight of 453.21 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid is sourced from PubChem (CID 171775227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).