2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid

C14H16N2O3S — CID 82021609

IUPAC2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid
SMILESCc1ccccc1OCc1nc(CC(N)C(=O)O)cs1
InChIInChI=1S/C14H16N2O3S/c1-9-4-2-3-5-12(9)19-7-13-16-10(8-20-13)6-11(15)14(17)18/h2-5,8,11H,6-7,15H2,1H3,(H,17,18)
InChIKeyBTMFAAAXPGTLDY-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.98
Rot. Bonds6

About 2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid

2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 82021609) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid
PubChem CID82021609
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid
SMILESCc1ccccc1OCc1nc(CC(N)C(=O)O)cs1
InChIInChI=1S/C14H16N2O3S/c1-9-4-2-3-5-12(9)19-7-13-16-10(8-20-13)6-11(15)14(17)18/h2-5,8,11H,6-7,15H2,1H3,(H,17,18)
InChIKeyBTMFAAAXPGTLDY-UHFFFAOYSA-N
XLogP1.98
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-methyl-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46009415
2-methyl-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 42837275
1-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanamine
CID 20982880
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46009379
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 46009384
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165916
1-[(2R)-butan-2-yl]-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 93166017
1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 46009736
2-amino-3-(2-propyl-1,3-thiazol-4-yl)propanoic acid
CID 116890720
[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methanamine
CID 82104670
N-(3-methoxypropyl)-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
CID 42837496
2-methyl-4-[(2-methylphenoxy)methyl]-1,3-thiazole
CID 60645457

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid (CID 82021609) is 2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid is Cc1ccccc1OCc1nc(CC(N)C(=O)O)cs1.
What is the InChIKey of 2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is BTMFAAAXPGTLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-4-2-3-5-12(9)19-7-13-16-10(8-20-13)6-11(15)14(17)18/h2-5,8,11H,6-7,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid?
2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 82021609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).