(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid

C17H17NO4 — CID 168986361

IUPAC(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid
SMILESNC[C@@H](C(=O)O)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c18-10-15(16(19)20)13-8-6-12(7-9-13)11-22-17(21)14-4-2-1-3-5-14/h1-9,15H,10-11,18H2,(H,19,20)/t15-/m1/s1
InChIKeyBZWINDCJXXYYLP-OAHLLOKOSA-N
MW299.33 g/mol
LogP2.17
Rot. Bonds6

About (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid

(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid (PubChem CID 168986361) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid
PubChem CID168986361
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid
SMILESNC[C@@H](C(=O)O)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c18-10-15(16(19)20)13-8-6-12(7-9-13)11-22-17(21)14-4-2-1-3-5-14/h1-9,15H,10-11,18H2,(H,19,20)/t15-/m1/s1
InChIKeyBZWINDCJXXYYLP-OAHLLOKOSA-N
XLogP2.17
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl benzoate
CID 2345
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate
CID 57156076
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
benzyl acetate;benzyl benzoate
CID 158805672
benzyl benzoate;2-phenylacetic acid
CID 70386781
tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
CID 159740251
[4-(ethenoxymethyl)phenyl]methyl benzoate
CID 139924856
(4-ethoxyphenyl)methyl benzoate
CID 91595481
3-amino-2-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 121229070
benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate
CID 101113286
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid (CID 168986361) is (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid is NC[C@@H](C(=O)O)c1ccc(COC(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid?
The InChIKey is BZWINDCJXXYYLP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO4/c18-10-15(16(19)20)13-8-6-12(7-9-13)11-22-17(21)14-4-2-1-3-5-14/h1-9,15H,10-11,18H2,(H,19,20)/t15-/m1/s1.
What are the key properties of (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid?
(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 168986361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).