benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate

C22H27NO4 — CID 10499333

IUPACbenzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
SMILESC[C@@](N)(C(=O)OCc1ccccc1)[C@@H](OC1CCCCO1)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-22(23,21(24)26-16-17-10-4-2-5-11-17)20(18-12-6-3-7-13-18)27-19-14-8-9-15-25-19/h2-7,10-13,19-20H,8-9,14-16,23H2,1H3/t19?,20-,22-/m0/s1
InChIKeyOBMLHPPQDYKZAE-BXBRYHBFSA-N
MW369.46 g/mol
LogP3.73
Rot. Bonds7

About benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate

benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate (PubChem CID 10499333) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
PubChem CID10499333
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namebenzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
SMILESC[C@@](N)(C(=O)OCc1ccccc1)[C@@H](OC1CCCCO1)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-22(23,21(24)26-16-17-10-4-2-5-11-17)20(18-12-6-3-7-13-18)27-19-14-8-9-15-25-19/h2-7,10-13,19-20H,8-9,14-16,23H2,1H3/t19?,20-,22-/m0/s1
InChIKeyOBMLHPPQDYKZAE-BXBRYHBFSA-N
XLogP3.73
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate 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 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
CID 139931637
S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 135077940
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 18633321
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
methyl 3-(oxan-2-yloxy)-3-phenyl-2-[(propan-2-ylamino)methyl]propanoate
CID 10640542
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate?
The IUPAC name of benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate (CID 10499333) is benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate?
The canonical SMILES for benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate is C[C@@](N)(C(=O)OCc1ccccc1)[C@@H](OC1CCCCO1)c1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate?
The InChIKey is OBMLHPPQDYKZAE-BXBRYHBFSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(23,21(24)26-16-17-10-4-2-5-11-17)20(18-12-6-3-7-13-18)27-19-14-8-9-15-25-19/h2-7,10-13,19-20H,8-9,14-16,23H2,1H3/t19?,20-,22-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate?
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate has a molecular weight of 369.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate is sourced from PubChem (CID 10499333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).