methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate

C21H23BrN2O5S — CID 51939268

IUPACmethyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1cccc(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C21H23BrN2O5S/c1-28-19(25)13-29-15-7-5-6-14(12-15)23-21(27)18(10-11-30-2)24-20(26)16-8-3-4-9-17(16)22/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyXGVIQRWLWJCZPJ-SFHVURJKSA-N
MW495.40 g/mol
LogP3.49
Rot. Bonds10

About methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate

methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate (PubChem CID 51939268) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
PubChem CID51939268
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Namemethyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1cccc(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C21H23BrN2O5S/c1-28-19(25)13-29-15-7-5-6-14(12-15)23-21(27)18(10-11-30-2)24-20(26)16-8-3-4-9-17(16)22/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyXGVIQRWLWJCZPJ-SFHVURJKSA-N
XLogP3.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[3-[[(2R)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939267
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 26993785
2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55496924
4-chloro-N-[1-(3-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51065776
2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41071797
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 134062578
2-bromo-N-[1-(2,4-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112760740
2-bromo-N-[(2S)-1-[methoxy(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51708474

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate (CID 51939268) is methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate is COC(=O)COc1cccc(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Br)c1.
What is the InChIKey of methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate?
The InChIKey is XGVIQRWLWJCZPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-28-19(25)13-29-15-7-5-6-14(12-15)23-21(27)18(10-11-30-2)24-20(26)16-8-3-4-9-17(16)22/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,27)(H,24,26)/t18-/m0/s1.
What are the key properties of methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate?
methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate has a molecular weight of 495.40 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate is sourced from PubChem (CID 51939268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).