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

C27H29NO3 — CID 7809515

IUPAC[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1Cc1ccccc1)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C27H29NO3/c1-20(17-18-22-11-5-3-6-12-22)28-26(29)21(2)31-27(30)25-16-10-9-15-24(25)19-23-13-7-4-8-14-23/h3-16,20-21H,17-19H2,1-2H3,(H,28,29)/t20-,21-/m0/s1
InChIKeyVHTCJRBQMIMXOZ-SFTDATJTSA-N
MW415.53 g/mol
LogP4.96
Rot. Bonds9

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

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate (PubChem CID 7809515) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
PubChem CID7809515
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1Cc1ccccc1)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C27H29NO3/c1-20(17-18-22-11-5-3-6-12-22)28-26(29)21(2)31-27(30)25-16-10-9-15-24(25)19-23-13-7-4-8-14-23/h3-16,20-21H,17-19H2,1-2H3,(H,28,29)/t20-,21-/m0/s1
InChIKeyVHTCJRBQMIMXOZ-SFTDATJTSA-N
XLogP4.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
[(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] 2,5-dimethylfuran-3-carboxylate
CID 7844475
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468190
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 16528074
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 1H-indole-3-carboxylate
CID 7492999
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 7382593
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7766836
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-chloro-2-hydroxybenzoate
CID 7500079
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
[(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] 3-methylbenzoate
CID 7382064

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate (CID 7809515) is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate is C[C@H](OC(=O)c1ccccc1Cc1ccccc1)C(=O)N[C@@H](C)CCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate?
The InChIKey is VHTCJRBQMIMXOZ-SFTDATJTSA-N. The full InChI is InChI=1S/C27H29NO3/c1-20(17-18-22-11-5-3-6-12-22)28-26(29)21(2)31-27(30)25-16-10-9-15-24(25)19-23-13-7-4-8-14-23/h3-16,20-21H,17-19H2,1-2H3,(H,28,29)/t20-,21-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate?
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate has a molecular weight of 415.53 g/mol, XLogP of 4.96, 9 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] 2-benzylbenzoate is sourced from PubChem (CID 7809515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).