[4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C26H24N2O3 — CID 7910455

IUPAC[4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C(C)C)cc1
InChIInChI=1S/C26H24N2O3/c1-17(2)24(28-25(29)22-8-4-18(3)5-9-22)26(30)31-23-14-12-21(13-15-23)20-10-6-19(16-27)7-11-20/h4-15,17,24H,1-3H3,(H,28,29)/t24-/m0/s1
InChIKeyUVBFDVKRRFTFPO-DEOSSOPVSA-N
MW412.49 g/mol
LogP4.89
Rot. Bonds6

About [4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 7910455) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID7910455
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name[4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C(C)C)cc1
InChIInChI=1S/C26H24N2O3/c1-17(2)24(28-25(29)22-8-4-18(3)5-9-22)26(30)31-23-14-12-21(13-15-23)20-10-6-19(16-27)7-11-20/h4-15,17,24H,1-3H3,(H,28,29)/t24-/m0/s1
InChIKeyUVBFDVKRRFTFPO-DEOSSOPVSA-N
XLogP4.89
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55583643
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289
(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 9138538
(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9138527
N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55583644
4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670579
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3956797
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
4-cyano-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9262341
N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 9323187
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 29377218

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 7910455) is [4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C(C)C)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is UVBFDVKRRFTFPO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-17(2)24(28-25(29)22-8-4-18(3)5-9-22)26(30)31-23-14-12-21(13-15-23)20-10-6-19(16-27)7-11-20/h4-15,17,24H,1-3H3,(H,28,29)/t24-/m0/s1.
What are the key properties of [4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 412.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 7910455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).