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

C26H28N2O5S — CID 71292745

IUPACmethyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(C)(C)C
InChIInChI=1S/C26H28N2O5S/c1-26(2,3)22(24(30)31-4)28-23(29)21-15-27-25(34-21)32-18-11-13-20-17(14-18)10-12-19(33-20)16-8-6-5-7-9-16/h5-9,11,13-15,19,22H,10,12H2,1-4H3,(H,28,29)/t19-,22+/m0/s1
InChIKeyGBEVOOIEOFDEAP-SIKLNZKXSA-N
MW480.59 g/mol
LogP5.32
Rot. Bonds6

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

methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate (PubChem CID 71292745) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate
PubChem CID71292745
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(C)(C)C
InChIInChI=1S/C26H28N2O5S/c1-26(2,3)22(24(30)31-4)28-23(29)21-15-27-25(34-21)32-18-11-13-20-17(14-18)10-12-19(33-20)16-8-6-5-7-9-16/h5-9,11,13-15,19,22H,10,12H2,1-4H3,(H,28,29)/t19-,22+/m0/s1
InChIKeyGBEVOOIEOFDEAP-SIKLNZKXSA-N
XLogP5.32
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate (CID 71292745) is methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate?
The InChIKey is GBEVOOIEOFDEAP-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-26(2,3)22(24(30)31-4)28-23(29)21-15-27-25(34-21)32-18-11-13-20-17(14-18)10-12-19(33-20)16-8-6-5-7-9-16/h5-9,11,13-15,19,22H,10,12H2,1-4H3,(H,28,29)/t19-,22+/m0/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate?
methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate has a molecular weight of 480.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate is sourced from PubChem (CID 71292745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).