tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate

C21H25NO3 — CID 12067620

IUPACtert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-20(2,3)25-19(24)21(4,15-16-11-7-5-8-12-16)22-18(23)17-13-9-6-10-14-17/h5-14H,15H2,1-4H3,(H,22,23)/t21-/m0/s1
InChIKeyIZSMBSNGUWCXRK-NRFANRHFSA-N
MW339.44 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate

tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate (PubChem CID 12067620) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate
PubChem CID12067620
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nametert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-20(2,3)25-19(24)21(4,15-16-11-7-5-8-12-16)22-18(23)17-13-9-6-10-14-17/h5-14H,15H2,1-4H3,(H,22,23)/t21-/m0/s1
InChIKeyIZSMBSNGUWCXRK-NRFANRHFSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Npc171139
CID 9832120
Benzoyl-L-phenylalanine
CID 97370
Aurantiamide Acetate
CID 10026486
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
Cyclohexyl (benzoylamino)acetate
CID 672410
N-benzoyl-phenylalanine methyl ester
CID 569674
DL-Phenylalanine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449725
N-Benzoyl-DL-phenylalanine
CID 273362
Alanine, N-benzoyl-3-phenyl-, cyanomethyl ester, L-
CID 47313
2-Benzoylamino-5-phenyl-penta-2,4-dienoic acid butyl ester
CID 1722392
(2-Benzamido-2-oxoethyl) 2-phenylbutanoate
CID 16528422

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate (CID 12067620) is tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate is CC(C)(C)OC(=O)[C@](C)(Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate?
The InChIKey is IZSMBSNGUWCXRK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25NO3/c1-20(2,3)25-19(24)21(4,15-16-11-7-5-8-12-16)22-18(23)17-13-9-6-10-14-17/h5-14H,15H2,1-4H3,(H,22,23)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate?
tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate has a molecular weight of 339.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzamido-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 12067620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).