methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate

C16H19BrN2O3S2 — CID 52687885

IUPACmethyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)Cc1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C16H19BrN2O3S2/c1-9(2)4-12(16(21)22-3)19-14(20)6-11-8-24-15(18-11)13-5-10(17)7-23-13/h5,7-9,12H,4,6H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyINIZOHRAGOCDBC-GFCCVEGCSA-N
MW431.38 g/mol
LogP3.88
Rot. Bonds7

About methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate

methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 52687885) has the molecular formula C16H19BrN2O3S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate
PubChem CID52687885
Molecular FormulaC16H19BrN2O3S2
Molecular Weight431.38 g/mol
Exact Mass430.00
IUPAC Namemethyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)Cc1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C16H19BrN2O3S2/c1-9(2)4-12(16(21)22-3)19-14(20)6-11-8-24-15(18-11)13-5-10(17)7-23-13/h5,7-9,12H,4,6H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyINIZOHRAGOCDBC-GFCCVEGCSA-N
XLogP3.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119236509
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 55855510
propan-2-yl 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 56546933
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 29131429
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 47293285
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylpropyl)acetamide
CID 55884860
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenoxy)ethyl]acetamide
CID 55884855
N'-[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 55857445
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95652564
(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694889
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate (CID 52687885) is methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)Cc1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is INIZOHRAGOCDBC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19BrN2O3S2/c1-9(2)4-12(16(21)22-3)19-14(20)6-11-8-24-15(18-11)13-5-10(17)7-23-13/h5,7-9,12H,4,6H2,1-3H3,(H,19,20)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 431.38 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 52687885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).