(2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium

C24H34N2O6PSY- — CID 58176290

IUPAC(2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium
SMILESCc1ccc([C@H](CP(=O)(O)[C@@H](NS(=O)(=O)CCCc2cc[c-]cc2)C(C)C)C(=O)O)cc1CN.[Y]
InChIInChI=1S/C24H34N2O6PS.Y/c1-17(2)23(26-34(31,32)13-7-10-19-8-5-4-6-9-19)33(29,30)16-22(24(27)28)20-12-11-18(3)21(14-20)15-25;/h5-6,8-9,11-12,14,17,22-23,26H,7,10,13,15-16,25H2,1-3H3,(H,27,28)(H,29,30);/q-1;/t22-,23+;/m0./s1
InChIKeyPHRUEOGPYKUIGT-PEADMDKFSA-N
MW598.49 g/mol
LogP3.22
Rot. Bonds13

About (2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium

(2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium (PubChem CID 58176290) has the molecular formula C24H34N2O6PSY- and a molecular weight of 598.49 g/mol. Its IUPAC name is (2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium.

Molecular Properties

Compound Name(2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium
PubChem CID58176290
Molecular FormulaC24H34N2O6PSY-
Molecular Weight598.49 g/mol
Exact Mass598.09
IUPAC Name(2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium
SMILESCc1ccc([C@H](CP(=O)(O)[C@@H](NS(=O)(=O)CCCc2cc[c-]cc2)C(C)C)C(=O)O)cc1CN.[Y]
InChIInChI=1S/C24H34N2O6PS.Y/c1-17(2)23(26-34(31,32)13-7-10-19-8-5-4-6-9-19)33(29,30)16-22(24(27)28)20-12-11-18(3)21(14-20)15-25;/h5-6,8-9,11-12,14,17,22-23,26H,7,10,13,15-16,25H2,1-3H3,(H,27,28)(H,29,30);/q-1;/t22-,23+;/m0./s1
InChIKeyPHRUEOGPYKUIGT-PEADMDKFSA-N
XLogP3.22
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.49
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium?
The IUPAC name of (2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium (CID 58176290) is (2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium.
What is the SMILES notation for (2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium?
The canonical SMILES for (2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium is Cc1ccc([C@H](CP(=O)(O)[C@@H](NS(=O)(=O)CCCc2cc[c-]cc2)C(C)C)C(=O)O)cc1CN.[Y].
What is the InChIKey of (2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium?
The InChIKey is PHRUEOGPYKUIGT-PEADMDKFSA-N. The full InChI is InChI=1S/C24H34N2O6PS.Y/c1-17(2)23(26-34(31,32)13-7-10-19-8-5-4-6-9-19)33(29,30)16-22(24(27)28)20-12-11-18(3)21(14-20)15-25;/h5-6,8-9,11-12,14,17,22-23,26H,7,10,13,15-16,25H2,1-3H3,(H,27,28)(H,29,30);/q-1;/t22-,23+;/m0./s1.
What are the key properties of (2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium?
(2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium has a molecular weight of 598.49 g/mol, XLogP of 3.22, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(aminomethyl)-4-methylphenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid;yttrium is sourced from PubChem (CID 58176290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).