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

C16H18N2O3S — CID 75429105

IUPAC2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
SMILESCC(Cc1ccccc1)(NC(=O)CCc1cscn1)C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-16(15(20)21,9-12-5-3-2-4-6-12)18-14(19)8-7-13-10-22-11-17-13/h2-6,10-11H,7-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyWTUXTQYBSKAXQY-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.28
Rot. Bonds7

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

2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid (PubChem CID 75429105) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
PubChem CID75429105
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
SMILESCC(Cc1ccccc1)(NC(=O)CCc1cscn1)C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-16(15(20)21,9-12-5-3-2-4-6-12)18-14(19)8-7-13-10-22-11-17-13/h2-6,10-11H,7-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyWTUXTQYBSKAXQY-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-benzyl-3-hydroxy-2-methylpropyl]-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 124854604
2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119249357
3-(4-tert-butylphenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
CID 110624727
N-(2,6-dimethylphenyl)-3-(1,3-thiazol-4-yl)propanamide
CID 110679477
N-[(2-methylphenyl)methyl]-3-(1,3-thiazol-4-yl)propanamide
CID 110679397
(2R)-2-[[(2S)-2-amino-2-methyl-3-phenylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 134918907
3-methoxy-2-methyl-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 120613692
2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241610
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 146248240
N-[2-(methylamino)ethyl]-3-(1,3-thiazol-4-yl)propanamide
CID 119501389
2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 115731374

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid (CID 75429105) is 2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid is CC(Cc1ccccc1)(NC(=O)CCc1cscn1)C(=O)O.
What is the InChIKey of 2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is WTUXTQYBSKAXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-16(15(20)21,9-12-5-3-2-4-6-12)18-14(19)8-7-13-10-22-11-17-13/h2-6,10-11H,7-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid?
2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-2-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 75429105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).