2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid

C16H20N2O3 — CID 106388931

IUPAC2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid
SMILESCc1cnc(C(C)NCc2ccc(C(C)C(=O)O)cc2)o1
InChIInChI=1S/C16H20N2O3/c1-10-8-18-15(21-10)12(3)17-9-13-4-6-14(7-5-13)11(2)16(19)20/h4-8,11-12,17H,9H2,1-3H3,(H,19,20)
InChIKeyPVCFTEKFQWTZQK-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid

2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid (PubChem CID 106388931) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid
PubChem CID106388931
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid
SMILESCc1cnc(C(C)NCc2ccc(C(C)C(=O)O)cc2)o1
InChIInChI=1S/C16H20N2O3/c1-10-8-18-15(21-10)12(3)17-9-13-4-6-14(7-5-13)11(2)16(19)20/h4-8,11-12,17H,9H2,1-3H3,(H,19,20)
InChIKeyPVCFTEKFQWTZQK-UHFFFAOYSA-N
XLogP3.02
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methyl-1,3-oxazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 113347391
1-(5-methyl-1,3-oxazol-2-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 113347384
N-[(3,4-dimethylphenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 104773428
N-[(3,5-dimethylphenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 113365423
(1R)-1-(5-methyl-1,3-oxazol-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 97347458
3-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenol
CID 113365416
1-(5-methyl-1,3-oxazol-2-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 103893542
2-methoxy-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenol
CID 106388011
1-(5-methyl-1,3-oxazol-2-yl)-N-(pyrimidin-4-ylmethyl)ethanamine
CID 106387875
3-fluoro-5-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenol
CID 104881394
N-[(4-bromo-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 104773371
4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 106388957

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid (CID 106388931) is 2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid is Cc1cnc(C(C)NCc2ccc(C(C)C(=O)O)cc2)o1.
What is the InChIKey of 2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid?
The InChIKey is PVCFTEKFQWTZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-8-18-15(21-10)12(3)17-9-13-4-6-14(7-5-13)11(2)16(19)20/h4-8,11-12,17H,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid?
2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 106388931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).