methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate

C11H17NO2S — CID 60860643

IUPACmethyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate
SMILESCCc1ccc(C(N)CCC(=O)OC)s1
InChIInChI=1S/C11H17NO2S/c1-3-8-4-6-10(15-8)9(12)5-7-11(13)14-2/h4,6,9H,3,5,7,12H2,1-2H3
InChIKeyPADNKASEWHDNKO-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.26
Rot. Bonds5

About methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate

methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate (PubChem CID 60860643) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate
PubChem CID60860643
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate
SMILESCCc1ccc(C(N)CCC(=O)OC)s1
InChIInChI=1S/C11H17NO2S/c1-3-8-4-6-10(15-8)9(12)5-7-11(13)14-2/h4,6,9H,3,5,7,12H2,1-2H3
InChIKeyPADNKASEWHDNKO-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate
CID 60860644
methyl (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanoate;hydrochloride
CID 171243576
1-(5-ethylthiophen-2-yl)-4-methylpent-4-en-1-amine
CID 105039697
(1R)-1-(5-ethylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171211735
ethyl 2-[2-amino-2-(5-ethylthiophen-2-yl)ethoxy]acetate
CID 61329151
2-amino-2-(5-ethylthiophen-2-yl)ethanol
CID 62345942
methyl 4-amino-4-(4-ethoxyphenyl)butanoate
CID 60862003
2-[(5-ethylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787407
(1R)-1-(5-ethylthiophen-2-yl)pentane-1,5-diamine;hydrochloride
CID 171211731
1-(5-ethylthiophen-2-yl)-3-thiophen-2-ylpropan-1-amine
CID 115861110
methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate
CID 116940192
1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-amine
CID 105004261

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate?
The IUPAC name of methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate (CID 60860643) is methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate.
What is the SMILES notation for methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate?
The canonical SMILES for methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate is CCc1ccc(C(N)CCC(=O)OC)s1.
What is the InChIKey of methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate?
The InChIKey is PADNKASEWHDNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-8-4-6-10(15-8)9(12)5-7-11(13)14-2/h4,6,9H,3,5,7,12H2,1-2H3.
What are the key properties of methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate?
methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate has a molecular weight of 227.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate is sourced from PubChem (CID 60860643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).