methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate

C13H21NO2S — CID 66098746

IUPACmethyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate
SMILESCCc1ccc(C(C)(CC(=O)OC)C(C)N)s1
InChIInChI=1S/C13H21NO2S/c1-5-10-6-7-11(17-10)13(3,9(2)14)8-12(15)16-4/h6-7,9H,5,8,14H2,1-4H3
InChIKeyHLXVTKCTXWJWLG-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.48
Rot. Bonds5

About methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate

methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate (PubChem CID 66098746) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate
PubChem CID66098746
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate
SMILESCCc1ccc(C(C)(CC(=O)OC)C(C)N)s1
InChIInChI=1S/C13H21NO2S/c1-5-10-6-7-11(17-10)13(3,9(2)14)8-12(15)16-4/h6-7,9H,5,8,14H2,1-4H3
InChIKeyHLXVTKCTXWJWLG-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-3-methyl-3-(2-methylphenyl)pentanoate
CID 66096855
methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate
CID 66096225
methyl (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanoate;hydrochloride
CID 171243576
methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate
CID 60860643
methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate
CID 66098770
methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
CID 107355478
tert-butyl 2-amino-3-(5-ethylthiophen-2-yl)propanoate
CID 83226704
(2S,3S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentanamide
CID 103832951
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate
CID 43452285
methyl 4-amino-3-(2,5-dimethoxyphenyl)-3-methylhexanoate
CID 66098150
methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate
CID 66098996
methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate
CID 66098993

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate?
The IUPAC name of methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate (CID 66098746) is methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate.
What is the SMILES notation for methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate?
The canonical SMILES for methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate is CCc1ccc(C(C)(CC(=O)OC)C(C)N)s1.
What is the InChIKey of methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate?
The InChIKey is HLXVTKCTXWJWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-10-6-7-11(17-10)13(3,9(2)14)8-12(15)16-4/h6-7,9H,5,8,14H2,1-4H3.
What are the key properties of methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate?
methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate has a molecular weight of 255.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate is sourced from PubChem (CID 66098746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).