[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate

C22H26N2O4 — CID 9363899

IUPAC[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-14(2)17-8-10-19(11-9-17)24-21(26)16(4)28-20(25)13-23-22(27)18-7-5-6-15(3)12-18/h5-12,14,16H,13H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyZLMXSCMPHWUWNA-INIZCTEOSA-N
MW382.46 g/mol
LogP3.42
Rot. Bonds7

About [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 9363899) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
PubChem CID9363899
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-14(2)17-8-10-19(11-9-17)24-21(26)16(4)28-20(25)13-23-22(27)18-7-5-6-15(3)12-18/h5-12,14,16H,13H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyZLMXSCMPHWUWNA-INIZCTEOSA-N
XLogP3.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363857
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363910
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882302
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363647
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363900
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363829
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-(naphthalene-2-carbonylamino)acetate
CID 42902368
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363834
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 42968944
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363856
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363919
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 26478633

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate (CID 9363899) is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is ZLMXSCMPHWUWNA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(2)17-8-10-19(11-9-17)24-21(26)16(4)28-20(25)13-23-22(27)18-7-5-6-15(3)12-18/h5-12,14,16H,13H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 382.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 9363899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).