[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

C21H21N3O4 — CID 8885418

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C21H21N3O4/c1-13-6-4-8-17(10-13)20(26)23-14(2)21(27)28-15(3)19(25)24-18-9-5-7-16(11-18)12-22/h4-11,14-15H,1-3H3,(H,23,26)(H,24,25)/t14-,15+/m0/s1
InChIKeyDPKRCGYUHFFAIQ-LSDHHAIUSA-N
MW379.42 g/mol
LogP2.56
Rot. Bonds6

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 8885418) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID8885418
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C21H21N3O4/c1-13-6-4-8-17(10-13)20(26)23-14(2)21(27)28-15(3)19(25)24-18-9-5-7-16(11-18)12-22/h4-11,14-15H,1-3H3,(H,23,26)(H,24,25)/t14-,15+/m0/s1
InChIKeyDPKRCGYUHFFAIQ-LSDHHAIUSA-N
XLogP2.56
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571922
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882467
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882469
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8958075
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885905
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 46819586
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885510
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749943
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900322
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616983

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 8885418) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is Cc1cccc(C(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is DPKRCGYUHFFAIQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-6-4-8-17(10-13)20(26)23-14(2)21(27)28-15(3)19(25)24-18-9-5-7-16(11-18)12-22/h4-11,14-15H,1-3H3,(H,23,26)(H,24,25)/t14-,15+/m0/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 379.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 8885418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).