2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid

C16H19NO3S — CID 122040882

IUPAC2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid
SMILESCc1ccc(-c2ccc(CNCC(C)(O)C(=O)O)s2)cc1
InChIInChI=1S/C16H19NO3S/c1-11-3-5-12(6-4-11)14-8-7-13(21-14)9-17-10-16(2,20)15(18)19/h3-8,17,20H,9-10H2,1-2H3,(H,18,19)
InChIKeyJBORNQTZUVXFIZ-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.65
Rot. Bonds6

About 2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid

2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid (PubChem CID 122040882) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid
PubChem CID122040882
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid
SMILESCc1ccc(-c2ccc(CNCC(C)(O)C(=O)O)s2)cc1
InChIInChI=1S/C16H19NO3S/c1-11-3-5-12(6-4-11)14-8-7-13(21-14)9-17-10-16(2,20)15(18)19/h3-8,17,20H,9-10H2,1-2H3,(H,18,19)
InChIKeyJBORNQTZUVXFIZ-UHFFFAOYSA-N
XLogP2.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid (CID 122040882) is 2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid is Cc1ccc(-c2ccc(CNCC(C)(O)C(=O)O)s2)cc1.
What is the InChIKey of 2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid?
The InChIKey is JBORNQTZUVXFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-3-5-12(6-4-11)14-8-7-13(21-14)9-17-10-16(2,20)15(18)19/h3-8,17,20H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid?
2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 122040882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).