ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate

C8H11BrN2O2S — CID 170884990

IUPACethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate
SMILESCCOC(=O)C(N)Cc1cnc(Br)s1
InChIInChI=1S/C8H11BrN2O2S/c1-2-13-7(12)6(10)3-5-4-11-8(9)14-5/h4,6H,2-3,10H2,1H3
InChIKeyVXSDKWBYWMQVJI-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.34
Rot. Bonds4

About ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate

ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate (PubChem CID 170884990) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate
PubChem CID170884990
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Nameethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate
SMILESCCOC(=O)C(N)Cc1cnc(Br)s1
InChIInChI=1S/C8H11BrN2O2S/c1-2-13-7(12)6(10)3-5-4-11-8(9)14-5/h4,6H,2-3,10H2,1H3
InChIKeyVXSDKWBYWMQVJI-UHFFFAOYSA-N
XLogP1.34
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate
CID 54568864
ethyl 2-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 62962765
(2S)-2-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 15458720
(2R)-2-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 15458721
ethyl 2-amino-3-(4-bromo-1-methylpyrazol-5-yl)propanoate
CID 83441099
ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate
CID 170885651
ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 170884675
ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate
CID 79764867
ethyl (2S)-2-amino-3-(6-ethoxy-3-pyridinyl)propanoate
CID 68817802
ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate
CID 170884939
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate
CID 170885387

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate (CID 170884990) is ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate is CCOC(=O)C(N)Cc1cnc(Br)s1.
What is the InChIKey of ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate?
The InChIKey is VXSDKWBYWMQVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-2-13-7(12)6(10)3-5-4-11-8(9)14-5/h4,6H,2-3,10H2,1H3.
What are the key properties of ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate?
ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate has a molecular weight of 279.16 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate is sourced from PubChem (CID 170884990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).