[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate

C20H20BrNO4 — CID 8574554

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)CCNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H20BrNO4/c1-13-3-5-15(6-4-13)19(24)14(2)26-18(23)11-12-22-20(25)16-7-9-17(21)10-8-16/h3-10,14H,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyTZMPYBLVVIAWAF-AWEZNQCLSA-N
MW418.29 g/mol
LogP3.69
Rot. Bonds7

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate (PubChem CID 8574554) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
PubChem CID8574554
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)CCNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H20BrNO4/c1-13-3-5-15(6-4-13)19(24)14(2)26-18(23)11-12-22-20(25)16-7-9-17(21)10-8-16/h3-10,14H,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyTZMPYBLVVIAWAF-AWEZNQCLSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574552
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522923
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574591
propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate
CID 51256412
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878798
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354748
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 7880791
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate
CID 26687697
(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
CID 8574720

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate (CID 8574554) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate is Cc1ccc(C(=O)[C@H](C)OC(=O)CCNC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is TZMPYBLVVIAWAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-13-3-5-15(6-4-13)19(24)14(2)26-18(23)11-12-22-20(25)16-7-9-17(21)10-8-16/h3-10,14H,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 418.29 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 8574554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).