diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate

C13H17BrN2O5S — CID 70110304

IUPACdiethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)c1csc(Br)n1)C(=O)OCC
InChIInChI=1S/C13H17BrN2O5S/c1-3-20-10(17)6-5-8(12(19)21-4-2)15-11(18)9-7-22-13(14)16-9/h7-8H,3-6H2,1-2H3,(H,15,18)/t8-/m1/s1
InChIKeyQFCBKMUNVKZVBR-MRVPVSSYSA-N
MW393.26 g/mol
LogP1.91
Rot. Bonds8

About diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate

diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate (PubChem CID 70110304) has the molecular formula C13H17BrN2O5S and a molecular weight of 393.26 g/mol. Its IUPAC name is diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
PubChem CID70110304
Molecular FormulaC13H17BrN2O5S
Molecular Weight393.26 g/mol
Exact Mass392.00
IUPAC Namediethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)c1csc(Br)n1)C(=O)OCC
InChIInChI=1S/C13H17BrN2O5S/c1-3-20-10(17)6-5-8(12(19)21-4-2)15-11(18)9-7-22-13(14)16-9/h7-8H,3-6H2,1-2H3,(H,15,18)/t8-/m1/s1
InChIKeyQFCBKMUNVKZVBR-MRVPVSSYSA-N
XLogP1.91
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
diethyl 2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanedioate
CID 3692953
diethyl (2S)-2-[(5-amino-6-cyclopropylpyridine-2-carbonyl)amino]pentanedioate
CID 175570678
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl 2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate
CID 14842194
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
ethyl (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 94211552
diethyl 2-[(2-piperidin-4-yl-1,3-oxazole-4-carbonyl)amino]pentanedioate
CID 3852120
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate
CID 3576006

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate?
The IUPAC name of diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate (CID 70110304) is diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate.
What is the SMILES notation for diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate?
The canonical SMILES for diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)c1csc(Br)n1)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate?
The InChIKey is QFCBKMUNVKZVBR-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17BrN2O5S/c1-3-20-10(17)6-5-8(12(19)21-4-2)15-11(18)9-7-22-13(14)16-9/h7-8H,3-6H2,1-2H3,(H,15,18)/t8-/m1/s1.
What are the key properties of diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate?
diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate has a molecular weight of 393.26 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate is sourced from PubChem (CID 70110304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).