(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid

C12H17NO3S — CID 79010793

IUPAC(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)N[C@@H](C(=O)O)C(C)C)sc1C
InChIInChI=1S/C12H17NO3S/c1-6(2)10(12(15)16)13-11(14)9-5-7(3)8(4)17-9/h5-6,10H,1-4H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyCXJLYEWSCLIDFQ-SNVBAGLBSA-N
MW255.34 g/mol
LogP2.20
Rot. Bonds4

About (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid

(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 79010793) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID79010793
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)N[C@@H](C(=O)O)C(C)C)sc1C
InChIInChI=1S/C12H17NO3S/c1-6(2)10(12(15)16)13-11(14)9-5-7(3)8(4)17-9/h5-6,10H,1-4H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyCXJLYEWSCLIDFQ-SNVBAGLBSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
CID 61132299
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975741
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61136905
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153074
(2R)-4-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821349
N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 83178836
(2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 119360555
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 61173794
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
N-[(1R)-1-(4-bromophenyl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 31495830
N-[1-(4-chlorophenyl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 42906351

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid (CID 79010793) is (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid is Cc1cc(C(=O)N[C@@H](C(=O)O)C(C)C)sc1C.
What is the InChIKey of (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is CXJLYEWSCLIDFQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-6(2)10(12(15)16)13-11(14)9-5-7(3)8(4)17-9/h5-6,10H,1-4H3,(H,13,14)(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid?
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 79010793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).