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

C17H20N2O4S — CID 119232998

IUPAC3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1ccc(OCc2nc(CC(=O)N(C)CCC(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O4S/c1-12-3-5-14(6-4-12)23-10-15-18-13(11-24-15)9-16(20)19(2)8-7-17(21)22/h3-6,11H,7-10H2,1-2H3,(H,21,22)
InChIKeyWJNAXXRJSQTWDH-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.51
Rot. Bonds8

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

3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid (PubChem CID 119232998) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
PubChem CID119232998
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1ccc(OCc2nc(CC(=O)N(C)CCC(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O4S/c1-12-3-5-14(6-4-12)23-10-15-18-13(11-24-15)9-16(20)19(2)8-7-17(21)22/h3-6,11H,7-10H2,1-2H3,(H,21,22)
InChIKeyWJNAXXRJSQTWDH-UHFFFAOYSA-N
XLogP2.51
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 111543162
N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 134008734
5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
CID 119234934
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 31144646
N-(1-aminopropan-2-yl)-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119583421
3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid
CID 119233037
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 134049917
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
N,N-dimethyl-4-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylamino]butanamide
CID 119129685
N-[4-(dimethylamino)phenyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 112500932
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 51267222
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylacetamide
CID 27872001

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid (CID 119232998) is 3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid is Cc1ccc(OCc2nc(CC(=O)N(C)CCC(=O)O)cs2)cc1.
What is the InChIKey of 3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The InChIKey is WJNAXXRJSQTWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-3-5-14(6-4-12)23-10-15-18-13(11-24-15)9-16(20)19(2)8-7-17(21)22/h3-6,11H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119232998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).