3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid

C16H17BrN2O3S — CID 120516133

IUPAC3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCC(C)c1ncc(C(=O)NC(CC(=O)O)c2ccc(Br)cc2)s1
InChIInChI=1S/C16H17BrN2O3S/c1-9(2)16-18-8-13(23-16)15(22)19-12(7-14(20)21)10-3-5-11(17)6-4-10/h3-6,8-9,12H,7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyAFJBUKZHXGLRTI-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.97
Rot. Bonds6

About 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid

3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid (PubChem CID 120516133) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
PubChem CID120516133
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCC(C)c1ncc(C(=O)NC(CC(=O)O)c2ccc(Br)cc2)s1
InChIInChI=1S/C16H17BrN2O3S/c1-9(2)16-18-8-13(23-16)15(22)19-12(7-14(20)21)10-3-5-11(17)6-4-10/h3-6,8-9,12H,7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyAFJBUKZHXGLRTI-UHFFFAOYSA-N
XLogP3.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 120532023
3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119188731
3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 120513288
N-(1-hydroxy-3-phenylpropan-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 75437818
4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 120701936
2-cyclopropyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]acetic acid
CID 120521194
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 119188757
3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
CID 119188774
N-[1-(4-bromophenyl)propyl]-1,3-thiazole-5-carboxamide
CID 17399690
N-[1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 71913322
N-[1-(4-bromophenyl)ethyl]-2-cyclopropyl-1,3-thiazole-5-carboxamide
CID 86891318

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid (CID 120516133) is 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid is CC(C)c1ncc(C(=O)NC(CC(=O)O)c2ccc(Br)cc2)s1.
What is the InChIKey of 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is AFJBUKZHXGLRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-9(2)16-18-8-13(23-16)15(22)19-12(7-14(20)21)10-3-5-11(17)6-4-10/h3-6,8-9,12H,7H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 397.29 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120516133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).