(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate

C18H19NO3 — CID 11022873

IUPAC(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H19NO3/c1-12(2)16(19)18(21)22-15-10-8-14(9-11-15)17(20)13-6-4-3-5-7-13/h3-12,16H,19H2,1-2H3/t16-/m0/s1
InChIKeyCYRYICIMTNKXCL-INIZCTEOSA-N
MW297.35 g/mol
LogP2.81
Rot. Bonds5

About (4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate

(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate (PubChem CID 11022873) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate
PubChem CID11022873
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H19NO3/c1-12(2)16(19)18(21)22-15-10-8-14(9-11-15)17(20)13-6-4-3-5-7-13/h3-12,16H,19H2,1-2H3/t16-/m0/s1
InChIKeyCYRYICIMTNKXCL-INIZCTEOSA-N
XLogP2.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-benzoylphenyl) (2S)-2-aminopropanoate
CID 18635238
(4-benzoylphenyl) 2-aminoacetate
CID 174837870
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 56673393
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
(4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate
CID 23331820
(4-benzoylphenyl) 2-methoxybenzoate
CID 1234638
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
butane-2,3-diol;diphenylmethanone
CID 175235923

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate?
The IUPAC name of (4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate (CID 11022873) is (4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for (4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for (4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate?
The InChIKey is CYRYICIMTNKXCL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12(2)16(19)18(21)22-15-10-8-14(9-11-15)17(20)13-6-4-3-5-7-13/h3-12,16H,19H2,1-2H3/t16-/m0/s1.
What are the key properties of (4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate?
(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate has a molecular weight of 297.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 11022873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).