2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid

C10H12BrNO3S — CID 102841283

IUPAC2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid
SMILESCC(=O)NC(Cc1cc(Br)c(C)s1)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-5-8(11)3-7(16-5)4-9(10(14)15)12-6(2)13/h3,9H,4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyIBYGEIWVNGGZBY-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.95
Rot. Bonds4

About 2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid

2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid (PubChem CID 102841283) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid
PubChem CID102841283
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid
SMILESCC(=O)NC(Cc1cc(Br)c(C)s1)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-5-8(11)3-7(16-5)4-9(10(14)15)12-6(2)13/h3,9H,4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyIBYGEIWVNGGZBY-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid (CID 102841283) is 2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid is CC(=O)NC(Cc1cc(Br)c(C)s1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid?
The InChIKey is IBYGEIWVNGGZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-5-8(11)3-7(16-5)4-9(10(14)15)12-6(2)13/h3,9H,4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid?
2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid has a molecular weight of 306.18 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 102841283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).