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

C23H26N2O4 — CID 7855990

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
SMILESC[C@H](OC(=O)CCOc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C23H26N2O4/c1-16(22(27)25-19-9-5-17(15-24)6-10-19)29-21(26)13-14-28-20-11-7-18(8-12-20)23(2,3)4/h5-12,16H,13-14H2,1-4H3,(H,25,27)/t16-/m0/s1
InChIKeyIGCIDBONJUQSSP-INIZCTEOSA-N
MW394.47 g/mol
LogP4.20
Rot. Bonds7

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

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 7855990) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID7855990
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
SMILESC[C@H](OC(=O)CCOc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C23H26N2O4/c1-16(22(27)25-19-9-5-17(15-24)6-10-19)29-21(26)13-14-28-20-11-7-18(8-12-20)23(2,3)4/h5-12,16H,13-14H2,1-4H3,(H,25,27)/t16-/m0/s1
InChIKeyIGCIDBONJUQSSP-INIZCTEOSA-N
XLogP4.20
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855941
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855940
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate
CID 7856644
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate
CID 7147575
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
CID 112972931
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855492

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate (CID 7855990) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate is C[C@H](OC(=O)CCOc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is IGCIDBONJUQSSP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(22(27)25-19-9-5-17(15-24)6-10-19)29-21(26)13-14-28-20-11-7-18(8-12-20)23(2,3)4/h5-12,16H,13-14H2,1-4H3,(H,25,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 394.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 7855990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).