[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate

C22H27NO4 — CID 7751744

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2[C@@H](C)CC)cc1
InChIInChI=1S/C22H27NO4/c1-5-15(3)19-9-7-8-10-20(19)23-21(24)16(4)27-22(25)17-11-13-18(14-12-17)26-6-2/h7-16H,5-6H2,1-4H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyCDIGAZQTJRJNPJ-HOTGVXAUSA-N
MW369.46 g/mol
LogP4.78
Rot. Bonds8

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate (PubChem CID 7751744) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
PubChem CID7751744
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2[C@@H](C)CC)cc1
InChIInChI=1S/C22H27NO4/c1-5-15(3)19-9-7-8-10-20(19)23-21(24)16(4)27-22(25)17-11-13-18(14-12-17)26-6-2/h7-16H,5-6H2,1-4H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyCDIGAZQTJRJNPJ-HOTGVXAUSA-N
XLogP4.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678747
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678741
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210480
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(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
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507772
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7209466
methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate
CID 7679093
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751731
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751729
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606945

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate (CID 7751744) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2[C@@H](C)CC)cc1.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate?
The InChIKey is CDIGAZQTJRJNPJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-15(3)19-9-7-8-10-20(19)23-21(24)16(4)27-22(25)17-11-13-18(14-12-17)26-6-2/h7-16H,5-6H2,1-4H3,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate has a molecular weight of 369.46 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate is sourced from PubChem (CID 7751744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).