methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate

C13H21NO2S — CID 43452285

IUPACmethyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate
SMILESCCc1ccc(CNC(C(=O)OC)C(C)C)s1
InChIInChI=1S/C13H21NO2S/c1-5-10-6-7-11(17-10)8-14-12(9(2)3)13(15)16-4/h6-7,9,12,14H,5,8H2,1-4H3
InChIKeyIYRDGNZJDIOBIX-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.60
Rot. Bonds6

About methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate

methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate (PubChem CID 43452285) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate
PubChem CID43452285
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate
SMILESCCc1ccc(CNC(C(=O)OC)C(C)C)s1
InChIInChI=1S/C13H21NO2S/c1-5-10-6-7-11(17-10)8-14-12(9(2)3)13(15)16-4/h6-7,9,12,14H,5,8H2,1-4H3
InChIKeyIYRDGNZJDIOBIX-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
(2S)-2-[(5-ethylthiophen-2-yl)methylamino]propanoic acid
CID 83194211
methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 60941784
N-[(5-ethylthiophen-2-yl)methyl]-2-methylpentan-3-amine
CID 61469407
methyl (2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutanoate
CID 55179474
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
(2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide
CID 103832951
methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate
CID 43776105
2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
CID 65312373
methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894176
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate
CID 66398421

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate (CID 43452285) is methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate is CCc1ccc(CNC(C(=O)OC)C(C)C)s1.
What is the InChIKey of methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate?
The InChIKey is IYRDGNZJDIOBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-10-6-7-11(17-10)8-14-12(9(2)3)13(15)16-4/h6-7,9,12,14H,5,8H2,1-4H3.
What are the key properties of methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate?
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate has a molecular weight of 255.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 43452285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).