2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid

C21H29N2O6PS — CID 10127817

IUPAC2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid
SMILESCc1c(N)cccc1C(CP(=O)(O)C(NS(=O)(=O)Cc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C21H29N2O6PS/c1-14(2)20(23-31(28,29)13-16-8-5-4-6-9-16)30(26,27)12-18(21(24)25)17-10-7-11-19(22)15(17)3/h4-11,14,18,20,23H,12-13,22H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyOGYBZWSDDHSVEG-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.12
Rot. Bonds10

About 2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid

2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid (PubChem CID 10127817) has the molecular formula C21H29N2O6PS and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid
PubChem CID10127817
Molecular FormulaC21H29N2O6PS
Molecular Weight468.51 g/mol
Exact Mass468.15
IUPAC Name2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid
SMILESCc1c(N)cccc1C(CP(=O)(O)C(NS(=O)(=O)Cc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C21H29N2O6PS/c1-14(2)20(23-31(28,29)13-16-8-5-4-6-9-16)30(26,27)12-18(21(24)25)17-10-7-11-19(22)15(17)3/h4-11,14,18,20,23H,12-13,22H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyOGYBZWSDDHSVEG-UHFFFAOYSA-N
XLogP3.12
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid (CID 10127817) is 2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid is Cc1c(N)cccc1C(CP(=O)(O)C(NS(=O)(=O)Cc1ccccc1)C(C)C)C(=O)O.
What is the InChIKey of 2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid?
The InChIKey is OGYBZWSDDHSVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2O6PS/c1-14(2)20(23-31(28,29)13-16-8-5-4-6-9-16)30(26,27)12-18(21(24)25)17-10-7-11-19(22)15(17)3/h4-11,14,18,20,23H,12-13,22H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid?
2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid has a molecular weight of 468.51 g/mol, XLogP of 3.12, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylphenyl)-3-[[1-(benzylsulfonylamino)-2-methylpropyl]-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 10127817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).