[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate

C22H26N2O4 — CID 7654238

IUPAC[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-15(9-10-18-7-5-4-6-8-18)23-21(26)16(2)28-22(27)19-11-13-20(14-12-19)24-17(3)25/h4-8,11-16H,9-10H2,1-3H3,(H,23,26)(H,24,25)/t15-,16-/m0/s1
InChIKeyPMWZUGYPSKTEBL-HOTGVXAUSA-N
MW382.46 g/mol
LogP3.33
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate (PubChem CID 7654238) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
PubChem CID7654238
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-15(9-10-18-7-5-4-6-8-18)23-21(26)16(2)28-22(27)19-11-13-20(14-12-19)24-17(3)25/h4-8,11-16H,9-10H2,1-3H3,(H,23,26)(H,24,25)/t15-,16-/m0/s1
InChIKeyPMWZUGYPSKTEBL-HOTGVXAUSA-N
XLogP3.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-propan-2-yloxybenzoate
CID 7210472
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-propan-2-yloxybenzoate
CID 7210474
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859898
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-acetamidobenzoate
CID 7654302
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290998
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382067
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382064
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
CID 7809515
methyl 4-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]oxybenzoate
CID 7542209
ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
CID 2244064
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate (CID 7654238) is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate?
The InChIKey is PMWZUGYPSKTEBL-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(9-10-18-7-5-4-6-8-18)23-21(26)16(2)28-22(27)19-11-13-20(14-12-19)24-17(3)25/h4-8,11-16H,9-10H2,1-3H3,(H,23,26)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate?
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate has a molecular weight of 382.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate is sourced from PubChem (CID 7654238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).