4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid

C9H12BrNO2S — CID 115220505

IUPAC4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid
SMILESCC(CCNc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C9H12BrNO2S/c1-6(9(12)13)4-5-11-8-3-2-7(10)14-8/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKeyBPJPCKCMCZFWOW-UHFFFAOYSA-N
MW278.17 g/mol
LogP3.03
Rot. Bonds5

About 4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid

4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid (PubChem CID 115220505) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid
PubChem CID115220505
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid
SMILESCC(CCNc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C9H12BrNO2S/c1-6(9(12)13)4-5-11-8-3-2-7(10)14-8/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKeyBPJPCKCMCZFWOW-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(thiophen-2-ylamino)butanoic acid
CID 115220490
(2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid
CID 56992473
4-[(5-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220620
N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine
CID 115201662
N'-(5-bromothiophen-2-yl)-N-ethylethane-1,2-diamine
CID 115205563
2-methyl-4-(pyridin-4-ylamino)butanoic acid
CID 80539478
2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid
CID 80539555
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid (CID 115220505) is 4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid is CC(CCNc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid?
The InChIKey is BPJPCKCMCZFWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-6(9(12)13)4-5-11-8-3-2-7(10)14-8/h2-3,6,11H,4-5H2,1H3,(H,12,13).
What are the key properties of 4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid?
4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid has a molecular weight of 278.17 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 115220505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).