2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid

C14H21NO2S — CID 115219449

IUPAC2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid
SMILESCC(C)Sc1ccc(CNCC(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO2S/c1-10(2)18-13-6-4-12(5-7-13)9-15-8-11(3)14(16)17/h4-7,10-11,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyVUBXICCZNUYWEO-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.00
Rot. Bonds7

About 2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid

2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid (PubChem CID 115219449) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid
PubChem CID115219449
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid
SMILESCC(C)Sc1ccc(CNCC(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO2S/c1-10(2)18-13-6-4-12(5-7-13)9-15-8-11(3)14(16)17/h4-7,10-11,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyVUBXICCZNUYWEO-UHFFFAOYSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid (CID 115219449) is 2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid is CC(C)Sc1ccc(CNCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid?
The InChIKey is VUBXICCZNUYWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)18-13-6-4-12(5-7-13)9-15-8-11(3)14(16)17/h4-7,10-11,15H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid?
2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 115219449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).