methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate

C16H21BrN2O4S — CID 51065009

IUPACmethyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCNC(=O)c1ccccc1Br
InChIInChI=1S/C16H21BrN2O4S/c1-23-16(22)13(8-10-24-2)19-14(20)7-9-18-15(21)11-5-3-4-6-12(11)17/h3-6,13H,7-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyPDJRAJZMJVSUQU-UHFFFAOYSA-N
MW417.33 g/mol
LogP1.98
Rot. Bonds9

About methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate

methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate (PubChem CID 51065009) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate
PubChem CID51065009
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Namemethyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCNC(=O)c1ccccc1Br
InChIInChI=1S/C16H21BrN2O4S/c1-23-16(22)13(8-10-24-2)19-14(20)7-9-18-15(21)11-5-3-4-6-12(11)17/h3-6,13H,7-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyPDJRAJZMJVSUQU-UHFFFAOYSA-N
XLogP1.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(2-methylsulfanylethyl)benzamide
CID 51889373
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
2-bromo-N-[(2S)-1-[methoxy(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51708474
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
CID 46562958
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78857059

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate (CID 51065009) is methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CCNC(=O)c1ccccc1Br.
What is the InChIKey of methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate?
The InChIKey is PDJRAJZMJVSUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c1-23-16(22)13(8-10-24-2)19-14(20)7-9-18-15(21)11-5-3-4-6-12(11)17/h3-6,13H,7-10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate?
methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate has a molecular weight of 417.33 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 51065009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).