methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate

C8H10BrNO2S — CID 29059589

IUPACmethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Br)s1
InChIInChI=1S/C8H10BrNO2S/c1-12-8(11)4-5(10)6-2-3-7(9)13-6/h2-3,5H,4,10H2,1H3/t5-/m0/s1
InChIKeyAXIRWKQFUUXEIK-YFKPBYRVSA-N
MW264.14 g/mol
LogP2.07
Rot. Bonds3

About methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate

methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate (PubChem CID 29059589) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
PubChem CID29059589
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Namemethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Br)s1
InChIInChI=1S/C8H10BrNO2S/c1-12-8(11)4-5(10)6-2-3-7(9)13-6/h2-3,5H,4,10H2,1H3/t5-/m0/s1
InChIKeyAXIRWKQFUUXEIK-YFKPBYRVSA-N
XLogP2.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate
CID 62942196
methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 43146898
methyl (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanoate;hydrochloride
CID 171243576
methyl 2-[1-[2-amino-2-(5-bromothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 61104186
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189
methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102841350
5-amino-5-(5-bromothiophen-2-yl)pentan-2-one
CID 116940683
ethyl 5-amino-5-(5-bromothiophen-2-yl)pentanoate
CID 61104183
3-amino-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]propanoic acid
CID 170872483
2-[2-amino-2-(5-bromothiophen-2-yl)ethoxy]acetamide
CID 61329171
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl 2-(5-bromothiophen-2-yl)-3-oxopropanoate
CID 86640017

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate (CID 29059589) is methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate is COC(=O)C[C@H](N)c1ccc(Br)s1.
What is the InChIKey of methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate?
The InChIKey is AXIRWKQFUUXEIK-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c1-12-8(11)4-5(10)6-2-3-7(9)13-6/h2-3,5H,4,10H2,1H3/t5-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate?
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate has a molecular weight of 264.14 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate is sourced from PubChem (CID 29059589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).