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

C26H28N2O5S — CID 71292785

IUPAC2,4-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(C)(NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIInChI=1S/C26H28N2O5S/c1-16(2)14-26(3,24(30)31)28-23(29)22-15-27-25(34-22)32-19-10-12-21-18(13-19)9-11-20(33-21)17-7-5-4-6-8-17/h4-8,10,12-13,15-16,20H,9,11,14H2,1-3H3,(H,28,29)(H,30,31)/t20-,26?/m0/s1
InChIKeyFXYNZNVVFHTRNG-DQUNLGLBSA-N
MW480.59 g/mol
LogP5.62
Rot. Bonds8

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

2,4-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid (PubChem CID 71292785) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2,4-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
PubChem CID71292785
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name2,4-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(C)(NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIInChI=1S/C26H28N2O5S/c1-16(2)14-26(3,24(30)31)28-23(29)22-15-27-25(34-22)32-19-10-12-21-18(13-19)9-11-20(33-21)17-7-5-4-6-8-17/h4-8,10,12-13,15-16,20H,9,11,14H2,1-3H3,(H,28,29)(H,30,31)/t20-,26?/m0/s1
InChIKeyFXYNZNVVFHTRNG-DQUNLGLBSA-N
XLogP5.62
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-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 2,4-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid (CID 71292785) is 2,4-dimethyl-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 2,4-dimethyl-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 2,4-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid is CC(C)CC(C)(NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O.
What is the InChIKey of 2,4-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is FXYNZNVVFHTRNG-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-16(2)14-26(3,24(30)31)28-23(29)22-15-27-25(34-22)32-19-10-12-21-18(13-19)9-11-20(33-21)17-7-5-4-6-8-17/h4-8,10,12-13,15-16,20H,9,11,14H2,1-3H3,(H,28,29)(H,30,31)/t20-,26?/m0/s1.
What are the key properties of 2,4-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
2,4-dimethyl-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 480.59 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-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 71292785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).