(2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid

C16H20N2O3S — CID 97210521

IUPAC(2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N(C)Cc2csc(C)n2)cc1C
InChIInChI=1S/C16H20N2O3S/c1-10-7-12(5-6-14(10)21-4)15(16(19)20)18(3)8-13-9-22-11(2)17-13/h5-7,9,15H,8H2,1-4H3,(H,19,20)/t15-/m0/s1
InChIKeyZMLIZBOAFOSGFN-HNNXBMFYSA-N
MW320.41 g/mol
LogP3.03
Rot. Bonds6

About (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid

(2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid (PubChem CID 97210521) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
PubChem CID97210521
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N(C)Cc2csc(C)n2)cc1C
InChIInChI=1S/C16H20N2O3S/c1-10-7-12(5-6-14(10)21-4)15(16(19)20)18(3)8-13-9-22-11(2)17-13/h5-7,9,15H,8H2,1-4H3,(H,19,20)/t15-/m0/s1
InChIKeyZMLIZBOAFOSGFN-HNNXBMFYSA-N
XLogP3.03
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid with MolForge

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Related Compounds

3,4-dimethoxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 110718140
[1-(4-methoxy-3-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]hydrazine
CID 105258441
(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97190063
ethyl 2-(dimethylamino)-2-(4-methoxy-3-methylphenyl)acetate
CID 116914223
4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pentan-2-one
CID 64696462
3-(2,5-dimethoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86856033
2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 116911440
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 51073344
1-(4-ethylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propan-1-one
CID 62051669
1-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 43503813
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid
CID 103973317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid (CID 97210521) is (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid is COc1ccc([C@@H](C(=O)O)N(C)Cc2csc(C)n2)cc1C.
What is the InChIKey of (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid?
The InChIKey is ZMLIZBOAFOSGFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10-7-12(5-6-14(10)21-4)15(16(19)20)18(3)8-13-9-22-11(2)17-13/h5-7,9,15H,8H2,1-4H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid?
(2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid has a molecular weight of 320.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 97210521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).