3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid

C25H26N2O5S — CID 71292878

IUPAC3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIInChI=1S/C25H26N2O5S/c1-3-15(2)22(24(29)30)27-23(28)21-14-26-25(33-21)31-18-10-12-20-17(13-18)9-11-19(32-20)16-7-5-4-6-8-16/h4-8,10,12-15,19,22H,3,9,11H2,1-2H3,(H,27,28)(H,29,30)/t15?,19-,22?/m0/s1
InChIKeyBADYBKFLKYKHHJ-WDALLZDZSA-N
MW466.56 g/mol
LogP5.23
Rot. Bonds8

About 3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid

3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid (PubChem CID 71292878) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
PubChem CID71292878
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIInChI=1S/C25H26N2O5S/c1-3-15(2)22(24(29)30)27-23(28)21-14-26-25(33-21)31-18-10-12-20-17(13-18)9-11-19(32-20)16-7-5-4-6-8-16/h4-8,10,12-15,19,22H,3,9,11H2,1-2H3,(H,27,28)(H,29,30)/t15?,19-,22?/m0/s1
InChIKeyBADYBKFLKYKHHJ-WDALLZDZSA-N
XLogP5.23
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid (CID 71292878) is 3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid is CCC(C)C(NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is BADYBKFLKYKHHJ-WDALLZDZSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-3-15(2)22(24(29)30)27-23(28)21-14-26-25(33-21)31-18-10-12-20-17(13-18)9-11-19(32-20)16-7-5-4-6-8-16/h4-8,10,12-15,19,22H,3,9,11H2,1-2H3,(H,27,28)(H,29,30)/t15?,19-,22?/m0/s1.
What are the key properties of 3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 466.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 71292878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).