2-(2-bromoanilino)-4-methylsulfanylbutanoic acid

C11H14BrNO2S — CID 60993833

IUPAC2-(2-bromoanilino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C11H14BrNO2S/c1-16-7-6-10(11(14)15)13-9-5-3-2-4-8(9)12/h2-5,10,13H,6-7H2,1H3,(H,14,15)
InChIKeyXGFBMDKKPWOKNA-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.07
Rot. Bonds6

About 2-(2-bromoanilino)-4-methylsulfanylbutanoic acid

2-(2-bromoanilino)-4-methylsulfanylbutanoic acid (PubChem CID 60993833) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 2-(2-bromoanilino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-bromoanilino)-4-methylsulfanylbutanoic acid
PubChem CID60993833
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name2-(2-bromoanilino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C11H14BrNO2S/c1-16-7-6-10(11(14)15)13-9-5-3-2-4-8(9)12/h2-5,10,13H,6-7H2,1H3,(H,14,15)
InChIKeyXGFBMDKKPWOKNA-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
2-(3-methylanilino)-4-methylsulfanylbutanoic acid
CID 60994771
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
2-(2-bromoanilino)-5-methylsulfanylpentanenitrile
CID 103089149
2-(2-methylsulfanylanilino)hexanoic acid
CID 107645239
ethyl 2-(2-bromoanilino)pentanoate
CID 54890587
2-(3-bromo-2-methylanilino)hexanoic acid
CID 107636470

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2-bromoanilino)-4-methylsulfanylbutanoic acid (CID 60993833) is 2-(2-bromoanilino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2-bromoanilino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2-bromoanilino)-4-methylsulfanylbutanoic acid is CSCCC(Nc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-(2-bromoanilino)-4-methylsulfanylbutanoic acid?
The InChIKey is XGFBMDKKPWOKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-16-7-6-10(11(14)15)13-9-5-3-2-4-8(9)12/h2-5,10,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-(2-bromoanilino)-4-methylsulfanylbutanoic acid?
2-(2-bromoanilino)-4-methylsulfanylbutanoic acid has a molecular weight of 304.21 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 60993833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).