2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid

C15H18N4O4S — CID 122086632

IUPAC2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid
SMILESCSc1cnn(-c2ccccc2)c1NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C15H18N4O4S/c1-15(23,13(20)21)9-16-14(22)18-12-11(24-2)8-17-19(12)10-6-4-3-5-7-10/h3-8,23H,9H2,1-2H3,(H,20,21)(H2,16,18,22)
InChIKeyADYRTJVYTMRPLJ-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.55
Rot. Bonds6

About 2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid

2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid (PubChem CID 122086632) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid
PubChem CID122086632
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid
SMILESCSc1cnn(-c2ccccc2)c1NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C15H18N4O4S/c1-15(23,13(20)21)9-16-14(22)18-12-11(24-2)8-17-19(12)10-6-4-3-5-7-10/h3-8,23H,9H2,1-2H3,(H,20,21)(H2,16,18,22)
InChIKeyADYRTJVYTMRPLJ-UHFFFAOYSA-N
XLogP1.55
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid (CID 122086632) is 2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid is CSc1cnn(-c2ccccc2)c1NC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid?
The InChIKey is ADYRTJVYTMRPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-15(23,13(20)21)9-16-14(22)18-12-11(24-2)8-17-19(12)10-6-4-3-5-7-10/h3-8,23H,9H2,1-2H3,(H,20,21)(H2,16,18,22).
What are the key properties of 2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid?
2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid has a molecular weight of 350.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122086632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).