methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate

C13H16BrNO3S — CID 531410

IUPACmethyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c1-18-13(17)11(7-8-19-2)15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeySAJBRQJWHODIEA-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.47
Rot. Bonds6

About methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate

methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 531410) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID531410
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Namemethyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c1-18-13(17)11(7-8-19-2)15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeySAJBRQJWHODIEA-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4-Bromophenyl)formamido)acetic acid
CID 736919
Benzoyl-dl-methionine
CID 295480
N-(3-Methylbenzoyl)methionine
CID 3829103
4-bromo-N-[(3S)-2-oxooxolan-3-yl]benzamide
CID 38988802
2-[[(4-Ethylphenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester
CID 4877140
2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 4883335
ethyl N-(o-bromobenzoyl)aminoacetate
CID 603150
(2R)-2-benzamido-3-methylsulfanylpropanoic acid
CID 92833219
l-Methionine, N-(2-fluorobenzoyl)-, methyl ester
CID 531416
4-Bromo-N-(2-oxooxolan-3-yl)benzamide
CID 53721
Methyl 2-benzamido-3-benzylsulfanyl-3-methylbutanoate
CID 277791
(S)-2-(2-Bromo-benzoylamino)-4-methylsulfanyl-butyric acid
CID 2487515

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate (CID 531410) is methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is SAJBRQJWHODIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-18-13(17)11(7-8-19-2)15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate?
methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 346.25 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 531410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).