[3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate

C29H29ClN2O3 — CID 25033419

IUPAC[3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate
SMILESCC(COC(=O)Cc1ccccc1)C(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H29ClN2O3/c1-20(19-35-28(33)17-22-7-4-3-5-8-22)29(34)32-21(2)27(16-23-11-13-26(30)14-12-23)25-10-6-9-24(15-25)18-31/h3-15,20-21,27H,16-17,19H2,1-2H3,(H,32,34)/t20?,21-,27+/m0/s1
InChIKeyPAUREKDJYAELSP-COWGUHPFSA-N
MW489.02 g/mol
LogP5.46
Rot. Bonds10

About [3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate

[3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate (PubChem CID 25033419) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is [3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate.

Molecular Properties

Compound Name[3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate
PubChem CID25033419
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Name[3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate
SMILESCC(COC(=O)Cc1ccccc1)C(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H29ClN2O3/c1-20(19-35-28(33)17-22-7-4-3-5-8-22)29(34)32-21(2)27(16-23-11-13-26(30)14-12-23)25-10-6-9-24(15-25)18-31/h3-15,20-21,27H,16-17,19H2,1-2H3,(H,32,34)/t20?,21-,27+/m0/s1
InChIKeyPAUREKDJYAELSP-COWGUHPFSA-N
XLogP5.46
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate
CID 67606470
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
CID 69205441
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 67608353
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate
CID 67606679
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
CID 69331186
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67607600
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate
CID 25033506
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate
CID 67608744
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate
CID 25032433

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate?
The IUPAC name of [3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate (CID 25033419) is [3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate.
What is the SMILES notation for [3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate?
The canonical SMILES for [3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate is CC(COC(=O)Cc1ccccc1)C(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of [3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate?
The InChIKey is PAUREKDJYAELSP-COWGUHPFSA-N. The full InChI is InChI=1S/C29H29ClN2O3/c1-20(19-35-28(33)17-22-7-4-3-5-8-22)29(34)32-21(2)27(16-23-11-13-26(30)14-12-23)25-10-6-9-24(15-25)18-31/h3-15,20-21,27H,16-17,19H2,1-2H3,(H,32,34)/t20?,21-,27+/m0/s1.
What are the key properties of [3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate?
[3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate has a molecular weight of 489.02 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate is sourced from PubChem (CID 25033419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).