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

C16H23NO3S — CID 43091773

IUPAC4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1cc2c(s1)CCC(C)C2)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-9(2)6-12(16(19)20)17-15(18)14-8-11-7-10(3)4-5-13(11)21-14/h8-10,12H,4-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQVAHYLCAHFVOJL-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.10
Rot. Bonds5

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

4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid (PubChem CID 43091773) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
PubChem CID43091773
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1cc2c(s1)CCC(C)C2)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-9(2)6-12(16(19)20)17-15(18)14-8-11-7-10(3)4-5-13(11)21-14/h8-10,12H,4-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQVAHYLCAHFVOJL-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 104906531
(2S)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 61153605
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210
(2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 61173100
(5R)-N-[(2R)-2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 95787847
(5R)-5-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9227743
2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43387363
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
(2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid
CID 120695133
[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea
CID 9152858
dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium
CID 8937482

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid (CID 43091773) is 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid is CC(C)CC(NC(=O)c1cc2c(s1)CCC(C)C2)C(=O)O.
What is the InChIKey of 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
The InChIKey is QVAHYLCAHFVOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-9(2)6-12(16(19)20)17-15(18)14-8-11-7-10(3)4-5-13(11)21-14/h8-10,12H,4-7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 43091773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).