(3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid

C10H12BrNO3S — CID 89472643

IUPAC(3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid
SMILESCC[C@@H](CC(=O)O)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C10H12BrNO3S/c1-2-6(5-9(13)14)12-10(15)7-3-4-8(11)16-7/h3-4,6H,2,5H2,1H3,(H,12,15)(H,13,14)/t6-/m0/s1
InChIKeyZQFFCJVVXBLZDG-LURJTMIESA-N
MW306.18 g/mol
LogP2.49
Rot. Bonds5

About (3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid

(3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid (PubChem CID 89472643) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is (3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid
PubChem CID89472643
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name(3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid
SMILESCC[C@@H](CC(=O)O)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C10H12BrNO3S/c1-2-6(5-9(13)14)12-10(15)7-3-4-8(11)16-7/h3-4,6H,2,5H2,1H3,(H,12,15)(H,13,14)/t6-/m0/s1
InChIKeyZQFFCJVVXBLZDG-LURJTMIESA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid (CID 89472643) is (3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid is CC[C@@H](CC(=O)O)NC(=O)c1ccc(Br)s1.
What is the InChIKey of (3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid?
The InChIKey is ZQFFCJVVXBLZDG-LURJTMIESA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-2-6(5-9(13)14)12-10(15)7-3-4-8(11)16-7/h3-4,6H,2,5H2,1H3,(H,12,15)(H,13,14)/t6-/m0/s1.
What are the key properties of (3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid?
(3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid has a molecular weight of 306.18 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 89472643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).