(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid

C₁₅H₂₃NO₃S — CID 119359559

About (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid

(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid (PubChem CID 119359559) has the molecular formula C₁₅H₂₃NO₃S and a molecular weight of 297.42 g/mol. Its IUPAC name is (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid
• PubChem CID: 119359559
• Molecular Formula: C₁₅H₂₃NO₃S
• Molecular Weight: 297.42 g/mol
• Exact Mass: 297.14
• IUPAC Name: (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid
• SMILES: Cc1cc(CCCC(=O)N[C@H](C(=O)O)C(C)C)c(C)s1
• InChI: InChI=1S/C15H23NO3S/c1-9(2)14(15(18)19)16-13(17)7-5-6-12-8-10(3)20-11(12)4/h8-9,14H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t14-/m0/s1
• InChIKey: XMXYUUFIXRPTIO-AWEZNQCLSA-N
• XLogP: 2.91
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.42
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid (CID 119359559) is (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid is Cc1cc(CCCC(=O)N[C@H](C(=O)O)C(C)C)c(C)s1.

What is the InChIKey of (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid?

The InChIKey is XMXYUUFIXRPTIO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-9(2)14(15(18)19)16-13(17)7-5-6-12-8-10(3)20-11(12)4/h8-9,14H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t14-/m0/s1.

What are the key properties of (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid?

(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119359559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 119359559 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.