2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid

C27H26N2O4S — CID 174392175

IUPAC2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H](c1nc(C(=O)O)c(-c2ccccc2)s1)C(N)c1ccc2ccccc2c1
InChIInChI=1S/C27H26N2O4S/c1-27(2,3)33-26(32)20(21(28)19-14-13-16-9-7-8-12-18(16)15-19)24-29-22(25(30)31)23(34-24)17-10-5-4-6-11-17/h4-15,20-21H,28H2,1-3H3,(H,30,31)/t20-,21?/m0/s1
InChIKeyRIUVGDDRHBWFDN-BGERDNNASA-N
MW474.58 g/mol
LogP5.79
Rot. Bonds6

About 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid

2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid (PubChem CID 174392175) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid
PubChem CID174392175
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H](c1nc(C(=O)O)c(-c2ccccc2)s1)C(N)c1ccc2ccccc2c1
InChIInChI=1S/C27H26N2O4S/c1-27(2,3)33-26(32)20(21(28)19-14-13-16-9-7-8-12-18(16)15-19)24-29-22(25(30)31)23(34-24)17-10-5-4-6-11-17/h4-15,20-21H,28H2,1-3H3,(H,30,31)/t20-,21?/m0/s1
InChIKeyRIUVGDDRHBWFDN-BGERDNNASA-N
XLogP5.79
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid (CID 174392175) is 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)[C@H](c1nc(C(=O)O)c(-c2ccccc2)s1)C(N)c1ccc2ccccc2c1.
What is the InChIKey of 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is RIUVGDDRHBWFDN-BGERDNNASA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-27(2,3)33-26(32)20(21(28)19-14-13-16-9-7-8-12-18(16)15-19)24-29-22(25(30)31)23(34-24)17-10-5-4-6-11-17/h4-15,20-21H,28H2,1-3H3,(H,30,31)/t20-,21?/m0/s1.
What are the key properties of 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid?
2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174392175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).