2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid

C14H16N2O2S — CID 120913270

IUPAC2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid
SMILESCc1ccc(-c2ncc(CNC(C)C(=O)O)s2)cc1
InChIInChI=1S/C14H16N2O2S/c1-9-3-5-11(6-4-9)13-16-8-12(19-13)7-15-10(2)14(17)18/h3-6,8,10,15H,7H2,1-2H3,(H,17,18)
InChIKeyKWQHOPNJSNKBAZ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.68
Rot. Bonds5

About 2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid

2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid (PubChem CID 120913270) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid
PubChem CID120913270
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid
SMILESCc1ccc(-c2ncc(CNC(C)C(=O)O)s2)cc1
InChIInChI=1S/C14H16N2O2S/c1-9-3-5-11(6-4-9)13-16-8-12(19-13)7-15-10(2)14(17)18/h3-6,8,10,15H,7H2,1-2H3,(H,17,18)
InChIKeyKWQHOPNJSNKBAZ-UHFFFAOYSA-N
XLogP2.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol
CID 111382371
(2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid
CID 120510586
1-[2-(4-methylphenyl)-1,3-thiazol-5-yl]propan-2-ol
CID 115091903
2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]propanoic acid
CID 54959823
2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid
CID 120510162
1-[[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]methyl]cyclobutan-1-ol
CID 111382420
N-[[2-(5-methyl-2-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 81313265
N-[[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 107504208
N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]cyclopentanamine
CID 82422546
(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 83194553
(2S)-2-[(5-ethylthiophen-2-yl)methylamino]propanoic acid
CID 83194211
(2R)-2-phenyl-2-[(2-thiophen-3-yl-1,3-thiazol-5-yl)methylamino]acetic acid
CID 166226959

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid?
The IUPAC name of 2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid (CID 120913270) is 2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid is Cc1ccc(-c2ncc(CNC(C)C(=O)O)s2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid?
The InChIKey is KWQHOPNJSNKBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-3-5-11(6-4-9)13-16-8-12(19-13)7-15-10(2)14(17)18/h3-6,8,10,15H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid?
2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 120913270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).