(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid

C10H12BrNO3S — CID 79981541

IUPAC(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cc(C)c(Br)s1)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-3-6(10(14)15)12-9(13)7-4-5(2)8(11)16-7/h4,6H,3H2,1-2H3,(H,12,13)(H,14,15)/t6-/m1/s1
InChIKeyWRJXRYKHNNYIPT-ZCFIWIBFSA-N
MW306.18 g/mol
LogP2.41
Rot. Bonds4

About (2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid

(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid (PubChem CID 79981541) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
PubChem CID79981541
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cc(C)c(Br)s1)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-3-6(10(14)15)12-9(13)7-4-5(2)8(11)16-7/h4,6H,3H2,1-2H3,(H,12,13)(H,14,15)/t6-/m1/s1
InChIKeyWRJXRYKHNNYIPT-ZCFIWIBFSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid (CID 79981541) is (2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid is CC[C@@H](NC(=O)c1cc(C)c(Br)s1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid?
The InChIKey is WRJXRYKHNNYIPT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-3-6(10(14)15)12-9(13)7-4-5(2)8(11)16-7/h4,6H,3H2,1-2H3,(H,12,13)(H,14,15)/t6-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid?
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid has a molecular weight of 306.18 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79981541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).