(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid

C10H12BrNO3S2 — CID 63804267

IUPAC(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO3S2/c1-16-4-3-7(10(14)15)12-9(13)8-6(11)2-5-17-8/h2,5,7H,3-4H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyACNFRJOJHLUVRE-ZETCQYMHSA-N
MW338.25 g/mol
LogP2.45
Rot. Bonds6

About (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 63804267) has the molecular formula C10H12BrNO3S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID63804267
Molecular FormulaC10H12BrNO3S2
Molecular Weight338.25 g/mol
Exact Mass336.94
IUPAC Name(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO3S2/c1-16-4-3-7(10(14)15)12-9(13)8-6(11)2-5-17-8/h2,5,7H,3-4H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyACNFRJOJHLUVRE-ZETCQYMHSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 63804280
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62034219
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894265
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62960210
(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 107564389

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 63804267) is (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1sccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ACNFRJOJHLUVRE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12BrNO3S2/c1-16-4-3-7(10(14)15)12-9(13)8-6(11)2-5-17-8/h2,5,7H,3-4H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 338.25 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63804267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).