methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate

C25H26N4O6S — CID 87714399

IUPACmethyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(=O)C(NC(=O)[C@H](N)c2ccc3c(c2)OCCO3)C(C)c2ccccc2)n1
InChIInChI=1S/C25H26N4O6S/c1-14(15-6-4-3-5-7-15)21(23(31)29-25-27-17(13-36-25)24(32)33-2)28-22(30)20(26)16-8-9-18-19(12-16)35-11-10-34-18/h3-9,12-14,20-21H,10-11,26H2,1-2H3,(H,28,30)(H,27,29,31)/t14?,20-,21?/m1/s1
InChIKeyDDIFKDCLUWLEBK-RDCFFDHZSA-N
MW510.57 g/mol
LogP2.63
Rot. Bonds8

About methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 87714399) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID87714399
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Namemethyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(=O)C(NC(=O)[C@H](N)c2ccc3c(c2)OCCO3)C(C)c2ccccc2)n1
InChIInChI=1S/C25H26N4O6S/c1-14(15-6-4-3-5-7-15)21(23(31)29-25-27-17(13-36-25)24(32)33-2)28-22(30)20(26)16-8-9-18-19(12-16)35-11-10-34-18/h3-9,12-14,20-21H,10-11,26H2,1-2H3,(H,28,30)(H,27,29,31)/t14?,20-,21?/m1/s1
InChIKeyDDIFKDCLUWLEBK-RDCFFDHZSA-N
XLogP2.63
TPSA141.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
CID 86603389
[(1R)-2-[[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]carbamic acid
CID 143182027
methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 143200032
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604829
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62787001
2-[[(2S,3S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 152678469
methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 91142289
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827242
methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 91100710
methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-thiophen-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 91557570
2-benzamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 16914985
methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-2-oxo-1H-imidazol-3-yl]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 91053990

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate (CID 87714399) is methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)C(NC(=O)[C@H](N)c2ccc3c(c2)OCCO3)C(C)c2ccccc2)n1.
What is the InChIKey of methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is DDIFKDCLUWLEBK-RDCFFDHZSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-14(15-6-4-3-5-7-15)21(23(31)29-25-27-17(13-36-25)24(32)33-2)28-22(30)20(26)16-8-9-18-19(12-16)35-11-10-34-18/h3-9,12-14,20-21H,10-11,26H2,1-2H3,(H,28,30)(H,27,29,31)/t14?,20-,21?/m1/s1.
What are the key properties of methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 510.57 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87714399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).