methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C21H28N2O3S — CID 7328603

IUPACmethyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCC[C@@H](C(=O)N(CCC(C)C)Cc1nc(C(=O)OC)cs1)c1ccccc1
InChIInChI=1S/C21H28N2O3S/c1-5-17(16-9-7-6-8-10-16)20(24)23(12-11-15(2)3)13-19-22-18(14-27-19)21(25)26-4/h6-10,14-15,17H,5,11-13H2,1-4H3/t17-/m1/s1
InChIKeyBVMHNYJBMJBAAT-QGZVFWFLSA-N
MW388.53 g/mol
LogP4.50
Rot. Bonds9

About methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 7328603) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID7328603
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Namemethyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCC[C@@H](C(=O)N(CCC(C)C)Cc1nc(C(=O)OC)cs1)c1ccccc1
InChIInChI=1S/C21H28N2O3S/c1-5-17(16-9-7-6-8-10-16)20(24)23(12-11-15(2)3)13-19-22-18(14-27-19)21(25)26-4/h6-10,14-15,17H,5,11-13H2,1-4H3/t17-/m1/s1
InChIKeyBVMHNYJBMJBAAT-QGZVFWFLSA-N
XLogP4.50
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-phenylbutanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3997685
2-[[2-phenylbutanoyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765586
methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7405528
methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3625106
methyl 2-[[(2-chloro-2-phenylacetyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4575202
methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4666400
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196790
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 811069
methyl 2-[[3-phenylprop-2-enoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810904
ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121
methyl 2-[[naphthalene-1-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766734

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 7328603) is methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate is CC[C@@H](C(=O)N(CCC(C)C)Cc1nc(C(=O)OC)cs1)c1ccccc1.
What is the InChIKey of methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BVMHNYJBMJBAAT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-5-17(16-9-7-6-8-10-16)20(24)23(12-11-15(2)3)13-19-22-18(14-27-19)21(25)26-4/h6-10,14-15,17H,5,11-13H2,1-4H3/t17-/m1/s1.
What are the key properties of methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7328603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).