[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate

C21H23Cl2NO3 — CID 7763197

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2NO3/c1-4-13(2)17-7-5-6-8-19(17)24-21(26)14(3)27-20(25)11-15-9-10-16(22)12-18(15)23/h5-10,12-14H,4,11H2,1-3H3,(H,24,26)/t13-,14-/m0/s1
InChIKeyWLDHIKMFPOPEHB-KBPBESRZSA-N
MW408.33 g/mol
LogP5.62
Rot. Bonds7

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate (PubChem CID 7763197) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
PubChem CID7763197
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2NO3/c1-4-13(2)17-7-5-6-8-19(17)24-21(26)14(3)27-20(25)11-15-9-10-16(22)12-18(15)23/h5-10,12-14H,4,11H2,1-3H3,(H,24,26)/t13-,14-/m0/s1
InChIKeyWLDHIKMFPOPEHB-KBPBESRZSA-N
XLogP5.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate with MolForge

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Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750340
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750336
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 7723232
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620482
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(3-chlorophenoxy)propanamide
CID 9497371
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 8909442
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763083
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 7825807
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7951150
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate (CID 7763197) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate?
The InChIKey is WLDHIKMFPOPEHB-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-4-13(2)17-7-5-6-8-19(17)24-21(26)14(3)27-20(25)11-15-9-10-16(22)12-18(15)23/h5-10,12-14H,4,11H2,1-3H3,(H,24,26)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate has a molecular weight of 408.33 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate is sourced from PubChem (CID 7763197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).