2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid

C16H18N2O3S — CID 120540728

IUPAC2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)CCc2nccs2)cc1)C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-11(16(20)21)10-12-2-4-13(5-3-12)18-14(19)6-7-15-17-8-9-22-15/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyDGLKVEQIJWQRMT-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.98
Rot. Bonds7

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

2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid (PubChem CID 120540728) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid
PubChem CID120540728
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)CCc2nccs2)cc1)C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-11(16(20)21)10-12-2-4-13(5-3-12)18-14(19)6-7-15-17-8-9-22-15/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyDGLKVEQIJWQRMT-UHFFFAOYSA-N
XLogP2.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(1R)-1-(4-methyl-1H-imidazol-5-yl)ethyl]phenyl]-3-(1,3-thiazol-2-yl)propanamide
CID 171801369
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
N-(1-phenylethyl)-3-(1,3-thiazol-2-yl)propanamide
CID 110388295
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120541021
2-methyl-N-phenyl-3-(1,3-thiazol-2-yl)propanamide
CID 118662680
(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
CID 129401449
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid
CID 120540956
3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690041
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid (CID 120540728) is 2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid is CC(Cc1ccc(NC(=O)CCc2nccs2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid?
The InChIKey is DGLKVEQIJWQRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11(16(20)21)10-12-2-4-13(5-3-12)18-14(19)6-7-15-17-8-9-22-15/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid?
2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 120540728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).