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

C13H19NO3S — CID 78975741

IUPAC(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)sc1C
InChIInChI=1S/C13H19NO3S/c1-7(2)5-10(13(16)17)14-12(15)11-6-8(3)9(4)18-11/h6-7,10H,5H2,1-4H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyINWWQEFYZZZHIS-SNVBAGLBSA-N
MW269.37 g/mol
LogP2.59
Rot. Bonds5

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

(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 78975741) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
PubChem CID78975741
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)sc1C
InChIInChI=1S/C13H19NO3S/c1-7(2)5-10(13(16)17)14-12(15)11-6-8(3)9(4)18-11/h6-7,10H,5H2,1-4H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyINWWQEFYZZZHIS-SNVBAGLBSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975412
(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
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
CID 61132299
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 79010793
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
(2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid
CID 80733410
N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 83178836
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
(2R)-2-[(4-acetylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 119364770
(2R)-2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 110835406

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid (CID 78975741) is (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid is Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)sc1C.
What is the InChIKey of (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is INWWQEFYZZZHIS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-7(2)5-10(13(16)17)14-12(15)11-6-8(3)9(4)18-11/h6-7,10H,5H2,1-4H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid?
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.59, 5 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]-4-methylpentanoic acid is sourced from PubChem (CID 78975741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).