2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid

C15H21NO3S — CID 62818112

IUPAC2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
SMILESCC1CCc2sc(C(=O)N(C)C(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C15H21NO3S/c1-9-5-6-11-10(7-9)8-12(20-11)13(17)16(4)15(2,3)14(18)19/h8-9H,5-7H2,1-4H3,(H,18,19)
InChIKeyIJANMCBRTNKXPM-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.81
Rot. Bonds3

About 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid

2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid (PubChem CID 62818112) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
PubChem CID62818112
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
SMILESCC1CCc2sc(C(=O)N(C)C(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C15H21NO3S/c1-9-5-6-11-10(7-9)8-12(20-11)13(17)16(4)15(2,3)14(18)19/h8-9H,5-7H2,1-4H3,(H,18,19)
InChIKeyIJANMCBRTNKXPM-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

N-(2-hydroxyethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655141
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
CID 6485363
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 107434920
2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 60827591
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97102523
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
N-[1-(2-methoxyphenyl)ethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43060697
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid (CID 62818112) is 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid is CC1CCc2sc(C(=O)N(C)C(C)(C)C(=O)O)cc2C1.
What is the InChIKey of 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is IJANMCBRTNKXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-9-5-6-11-10(7-9)8-12(20-11)13(17)16(4)15(2,3)14(18)19/h8-9H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid?
2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 62818112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).