(2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C17H22N4O5S — CID 45273600

IUPAC(2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccnn2C)C(=O)O)c(C)c1
InChIInChI=1S/C17H22N4O5S/c1-10-7-11(2)15(12(3)8-10)27(25,26)20-13(17(23)24)9-18-16(22)14-5-6-19-21(14)4/h5-8,13,20H,9H2,1-4H3,(H,18,22)(H,23,24)/t13-/m1/s1
InChIKeyVMVJIFRMZYAOTM-CYBMUJFWSA-N
MW394.45 g/mol
LogP0.51
Rot. Bonds7

About (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 45273600) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID45273600
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name(2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccnn2C)C(=O)O)c(C)c1
InChIInChI=1S/C17H22N4O5S/c1-10-7-11(2)15(12(3)8-10)27(25,26)20-13(17(23)24)9-18-16(22)14-5-6-19-21(14)4/h5-8,13,20H,9H2,1-4H3,(H,18,22)(H,23,24)/t13-/m1/s1
InChIKeyVMVJIFRMZYAOTM-CYBMUJFWSA-N
XLogP0.51
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 45273600) is (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccnn2C)C(=O)O)c(C)c1.
What is the InChIKey of (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is VMVJIFRMZYAOTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-10-7-11(2)15(12(3)8-10)27(25,26)20-13(17(23)24)9-18-16(22)14-5-6-19-21(14)4/h5-8,13,20H,9H2,1-4H3,(H,18,22)(H,23,24)/t13-/m1/s1.
What are the key properties of (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 394.45 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 45273600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).