methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate

C13H21NO2S — CID 79391111

IUPACmethyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
SMILESCOC(=O)C(C)C(C)NC(C)c1ccc(C)s1
InChIInChI=1S/C13H21NO2S/c1-8-6-7-12(17-8)11(4)14-10(3)9(2)13(15)16-5/h6-7,9-11,14H,1-5H3
InChIKeyCNNDNEPHMIHUBQ-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate

methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate (PubChem CID 79391111) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
PubChem CID79391111
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
SMILESCOC(=O)C(C)C(C)NC(C)c1ccc(C)s1
InChIInChI=1S/C13H21NO2S/c1-8-6-7-12(17-8)11(4)14-10(3)9(2)13(15)16-5/h6-7,9-11,14H,1-5H3
InChIKeyCNNDNEPHMIHUBQ-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
CID 64668783
methyl 2-methyl-3-[1-(4-methylphenyl)ethylamino]butanoate
CID 79392498
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol
CID 115722509
2-(5-methylthiophen-2-yl)-2-(propan-2-ylamino)acetamide
CID 61347357
2-amino-4-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 62475602
2,2-bis(5-methylthiophen-2-yl)acetic acid
CID 6611979
N-(3-methylbutyl)-2-[1-(5-methylthiophen-2-yl)ethylamino]propanamide
CID 61473794
4-methoxy-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol
CID 115722580
3-amino-2,2,3-trimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 65269980
1-(5-methylthiophen-2-yl)ethylthiourea
CID 61473975
5-[1-(5-methylthiophen-2-yl)ethylamino]benzene-1,3-dicarboxamide
CID 43106636

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate?
The IUPAC name of methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate (CID 79391111) is methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate?
The canonical SMILES for methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate is COC(=O)C(C)C(C)NC(C)c1ccc(C)s1.
What is the InChIKey of methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate?
The InChIKey is CNNDNEPHMIHUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-8-6-7-12(17-8)11(4)14-10(3)9(2)13(15)16-5/h6-7,9-11,14H,1-5H3.
What are the key properties of methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate?
methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate has a molecular weight of 255.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butanoate is sourced from PubChem (CID 79391111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).