(3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid

C11H15NO3S — CID 164635212

IUPAC(3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid
SMILESCc1cc(C)c(C(=O)N[C@@H](C)CC(=O)O)s1
InChIInChI=1S/C11H15NO3S/c1-6-4-8(3)16-10(6)11(15)12-7(2)5-9(13)14/h4,7H,5H2,1-3H3,(H,12,15)(H,13,14)/t7-/m0/s1
InChIKeyRAFCLZATQBBHQX-ZETCQYMHSA-N
MW241.31 g/mol
LogP1.96
Rot. Bonds4

About (3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid

(3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid (PubChem CID 164635212) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid
PubChem CID164635212
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid
SMILESCc1cc(C)c(C(=O)N[C@@H](C)CC(=O)O)s1
InChIInChI=1S/C11H15NO3S/c1-6-4-8(3)16-10(6)11(15)12-7(2)5-9(13)14/h4,7H,5H2,1-3H3,(H,12,15)(H,13,14)/t7-/m0/s1
InChIKeyRAFCLZATQBBHQX-ZETCQYMHSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid?
The IUPAC name of (3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid (CID 164635212) is (3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid is Cc1cc(C)c(C(=O)N[C@@H](C)CC(=O)O)s1.
What is the InChIKey of (3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid?
The InChIKey is RAFCLZATQBBHQX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-6-4-8(3)16-10(6)11(15)12-7(2)5-9(13)14/h4,7H,5H2,1-3H3,(H,12,15)(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid?
(3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 164635212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).