3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid

C16H20N2O2S — CID 62828179

IUPAC3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid
SMILESCCN(Cc1csc(-c2ccccc2)n1)C(C)CC(=O)O
InChIInChI=1S/C16H20N2O2S/c1-3-18(12(2)9-15(19)20)10-14-11-21-16(17-14)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,19,20)
InChIKeyZMAHHWNPNJLLIK-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.50
Rot. Bonds7

About 3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid

3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid (PubChem CID 62828179) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid
PubChem CID62828179
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid
SMILESCCN(Cc1csc(-c2ccccc2)n1)C(C)CC(=O)O
InChIInChI=1S/C16H20N2O2S/c1-3-18(12(2)9-15(19)20)10-14-11-21-16(17-14)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,19,20)
InChIKeyZMAHHWNPNJLLIK-UHFFFAOYSA-N
XLogP3.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]butanoic acid
CID 62825872
3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid
CID 62826038
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
1-(2-phenyl-1,3-thiazol-4-yl)propan-2-ol
CID 115089425
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid
CID 70842823
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-propan-2-ylamino]acetic acid
CID 60839308
N'-methyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 55103704
2-[methyl-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]amino]acetic acid
CID 119905952
2-[methyl-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 62637791
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid (CID 62828179) is 3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid is CCN(Cc1csc(-c2ccccc2)n1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid?
The InChIKey is ZMAHHWNPNJLLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-18(12(2)9-15(19)20)10-14-11-21-16(17-14)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid?
3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid has a molecular weight of 304.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 62828179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).