ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate

C21H27NO3 — CID 77440920

IUPACethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate
SMILESCCOC(=O)C(O)CC(N)C(C)(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-4-25-20(24)18(23)14-19(22)21(2,3)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18-19,23H,4,14,22H2,1-3H3
InChIKeyKLRMHRNTUCTKKQ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.27
Rot. Bonds7

About ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate

ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate (PubChem CID 77440920) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate.

Molecular Properties

Compound Nameethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate
PubChem CID77440920
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Nameethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate
SMILESCCOC(=O)C(O)CC(N)C(C)(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-4-25-20(24)18(23)14-19(22)21(2,3)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18-19,23H,4,14,22H2,1-3H3
InChIKeyKLRMHRNTUCTKKQ-UHFFFAOYSA-N
XLogP3.27
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-amino-2-hydroxy-4-phenylbutanoate
CID 141301559
ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
CID 129389889
ethyl 2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
CID 23332067
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl 2-hydroxy-3-trityloxypropanoate
CID 139757366
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187
ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
CID 24974939
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
ethyl 2-hydroxy-4-phenyl-4-propan-2-yloxybutanoate
CID 132550748
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate?
The IUPAC name of ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate (CID 77440920) is ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate.
What is the SMILES notation for ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate?
The canonical SMILES for ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate is CCOC(=O)C(O)CC(N)C(C)(C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate?
The InChIKey is KLRMHRNTUCTKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-25-20(24)18(23)14-19(22)21(2,3)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18-19,23H,4,14,22H2,1-3H3.
What are the key properties of ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate?
ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate has a molecular weight of 341.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate is sourced from PubChem (CID 77440920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).