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

C15H21NO3S2 — CID 104906531

IUPAC(2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)c1cc2c(s1)CCC(C)C2)C(=O)O
InChIInChI=1S/C15H21NO3S2/c1-9-3-4-12-10(7-9)8-13(21-12)14(17)16-11(15(18)19)5-6-20-2/h8-9,11H,3-7H2,1-2H3,(H,16,17)(H,18,19)/t9?,11-/m1/s1
InChIKeyYUASYDQQBPIMRH-HCCKASOXSA-N
MW327.47 g/mol
LogP2.81
Rot. Bonds6

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

(2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid (PubChem CID 104906531) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
PubChem CID104906531
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name(2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)c1cc2c(s1)CCC(C)C2)C(=O)O
InChIInChI=1S/C15H21NO3S2/c1-9-3-4-12-10(7-9)8-13(21-12)14(17)16-11(15(18)19)5-6-20-2/h8-9,11H,3-7H2,1-2H3,(H,16,17)(H,18,19)/t9?,11-/m1/s1
InChIKeyYUASYDQQBPIMRH-HCCKASOXSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2S)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 61153605
4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 43091773
(2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 61173100
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43387363
(5R)-5-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9227743
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
dimethyl-[(2R)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium
CID 8937474
dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium
CID 8937482
(5R)-N-[(2R)-2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 95787847
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 43630338
N-(2-cyclopropyl-2-hydroxyethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63294082

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid (CID 104906531) is (2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid is CSCC[C@@H](NC(=O)c1cc2c(s1)CCC(C)C2)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The InChIKey is YUASYDQQBPIMRH-HCCKASOXSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-9-3-4-12-10(7-9)8-13(21-12)14(17)16-11(15(18)19)5-6-20-2/h8-9,11H,3-7H2,1-2H3,(H,16,17)(H,18,19)/t9?,11-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid has a molecular weight of 327.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104906531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).