[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate

C21H25NO3 — CID 7382064

IUPAC[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-15-8-7-11-19(14-15)21(24)25-17(3)20(23)22-16(2)12-13-18-9-5-4-6-10-18/h4-11,14,16-17H,12-13H2,1-3H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyXIAYUDKDIULCKO-IRXDYDNUSA-N
MW339.44 g/mol
LogP3.68
Rot. Bonds7

About [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate (PubChem CID 7382064) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
PubChem CID7382064
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-15-8-7-11-19(14-15)21(24)25-17(3)20(23)22-16(2)12-13-18-9-5-4-6-10-18/h4-11,14,16-17H,12-13H2,1-3H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyXIAYUDKDIULCKO-IRXDYDNUSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382067
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
[(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
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844475
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290998
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
CID 7809515
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dichlorobenzoate
CID 7723210
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187477
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 1-benzofuran-2-carboxylate
CID 7210580

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate (CID 7382064) is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)c1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate?
The InChIKey is XIAYUDKDIULCKO-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-8-7-11-19(14-15)21(24)25-17(3)20(23)22-16(2)12-13-18-9-5-4-6-10-18/h4-11,14,16-17H,12-13H2,1-3H3,(H,22,23)/t16-,17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate?
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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] 3-methylbenzoate is sourced from PubChem (CID 7382064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).