methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate

C22H27NO3 — CID 44890550

IUPACmethyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate
SMILESCOC(=O)C(c1ccccc1)C(CC(C)(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-22(2,3)15-18(23-20(24)17-13-9-6-10-14-17)19(21(25)26-4)16-11-7-5-8-12-16/h5-14,18-19H,15H2,1-4H3,(H,23,24)
InChIKeyBBNXLUFDVVSISO-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.18
Rot. Bonds6

About methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate

methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate (PubChem CID 44890550) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate.

Molecular Properties

Compound Namemethyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate
PubChem CID44890550
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namemethyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate
SMILESCOC(=O)C(c1ccccc1)C(CC(C)(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-22(2,3)15-18(23-20(24)17-13-9-6-10-14-17)19(21(25)26-4)16-11-7-5-8-12-16/h5-14,18-19H,15H2,1-4H3,(H,23,24)
InChIKeyBBNXLUFDVVSISO-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
methyl (2S)-2-benzamidopropanoate
CID 6364617
N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]benzamide
CID 166453469
methyl 2-anilino-4,4-dimethylpentanoate
CID 55156393
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653
methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate
CID 43786798
N-(1-amino-3-methylbutan-2-yl)benzamide
CID 65191008
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate
CID 132564672

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate?
The IUPAC name of methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate (CID 44890550) is methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate.
What is the SMILES notation for methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate?
The canonical SMILES for methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate is COC(=O)C(c1ccccc1)C(CC(C)(C)C)NC(=O)c1ccccc1.
What is the InChIKey of methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate?
The InChIKey is BBNXLUFDVVSISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,3)15-18(23-20(24)17-13-9-6-10-14-17)19(21(25)26-4)16-11-7-5-8-12-16/h5-14,18-19H,15H2,1-4H3,(H,23,24).
What are the key properties of methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate?
methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate has a molecular weight of 353.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate is sourced from PubChem (CID 44890550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).