2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid

C15H18N2O2S — CID 82309949

IUPAC2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCC(CN(c1nccs1)C(C)c1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O2S/c1-11(14(18)19)10-17(15-16-8-9-20-15)12(2)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,18,19)
InChIKeyVNQXTZRAKQSHHF-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.43
Rot. Bonds6

About 2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid

2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 82309949) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID82309949
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCC(CN(c1nccs1)C(C)c1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O2S/c1-11(14(18)19)10-17(15-16-8-9-20-15)12(2)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,18,19)
InChIKeyVNQXTZRAKQSHHF-UHFFFAOYSA-N
XLogP3.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl(1,3-thiazol-2-yl)amino]-2-methylpropanoic acid
CID 62854028
2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid
CID 82318350
2-methyl-3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82329010
3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
CID 82328455
2-[methyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 62638118
2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310458
3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318676
4-[propan-2-yl(1,3-thiazol-2-yl)amino]butanoic acid
CID 60828365
3-[2-methylpropyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310239
2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
CID 82310044
2-[propan-2-yl(1,3-thiazol-2-yl)amino]propanoic acid
CID 83835505
2-(N-[(2S)-2-hydroxypropyl]anilino)-N-methyl-N-(1,3-thiazol-2-yl)acetamide
CID 95621644

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid (CID 82309949) is 2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid is CC(CN(c1nccs1)C(C)c1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is VNQXTZRAKQSHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11(14(18)19)10-17(15-16-8-9-20-15)12(2)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid?
2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82309949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).