2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid

C10H13NO3S — CID 15282240

IUPAC2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
SMILESCC(=O)NC(Cc1ccc(C)s1)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-6-3-4-8(15-6)5-9(10(13)14)11-7(2)12/h3-4,9H,5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyDBEUUIDTOJRHCR-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.19
Rot. Bonds4

About 2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid

2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid (PubChem CID 15282240) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
PubChem CID15282240
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
SMILESCC(=O)NC(Cc1ccc(C)s1)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-6-3-4-8(15-6)5-9(10(13)14)11-7(2)12/h3-4,9H,5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyDBEUUIDTOJRHCR-UHFFFAOYSA-N
XLogP1.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid (CID 15282240) is 2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid is CC(=O)NC(Cc1ccc(C)s1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid?
The InChIKey is DBEUUIDTOJRHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-6-3-4-8(15-6)5-9(10(13)14)11-7(2)12/h3-4,9H,5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid?
2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(5-methylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 15282240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).