[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

C24H27N3O4 — CID 8882467

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C24H27N3O4/c1-15(26-22(29)18-9-11-19(12-10-18)24(3,4)5)23(30)31-16(2)21(28)27-20-8-6-7-17(13-20)14-25/h6-13,15-16H,1-5H3,(H,26,29)(H,27,28)/t15-,16-/m0/s1
InChIKeyPEOBVHGOBUGEHD-HOTGVXAUSA-N
MW421.50 g/mol
LogP3.54
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 8882467) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID8882467
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C24H27N3O4/c1-15(26-22(29)18-9-11-19(12-10-18)24(3,4)5)23(30)31-16(2)21(28)27-20-8-6-7-17(13-20)14-25/h6-13,15-16H,1-5H3,(H,26,29)(H,27,28)/t15-,16-/m0/s1
InChIKeyPEOBVHGOBUGEHD-HOTGVXAUSA-N
XLogP3.54
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882469
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571922
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885418
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 46819586
[(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
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884711
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]propanoate
CID 24687676

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (CID 8882467) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is PEOBVHGOBUGEHD-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(26-22(29)18-9-11-19(12-10-18)24(3,4)5)23(30)31-16(2)21(28)27-20-8-6-7-17(13-20)14-25/h6-13,15-16H,1-5H3,(H,26,29)(H,27,28)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 421.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 8882467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).