benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate

C16H23NO4 — CID 70956918

IUPACbenzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
SMILESN[C@@H](CCOC1CCCCO1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c17-14(9-11-20-15-8-4-5-10-19-15)16(18)21-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12,17H2/t14-,15?/m0/s1
InChIKeySGPTXXWDSPFBCK-MLCCFXAWSA-N
MW293.36 g/mol
LogP1.99
Rot. Bonds7

About benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate

benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate (PubChem CID 70956918) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
PubChem CID70956918
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namebenzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
SMILESN[C@@H](CCOC1CCCCO1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c17-14(9-11-20-15-8-4-5-10-19-15)16(18)21-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12,17H2/t14-,15?/m0/s1
InChIKeySGPTXXWDSPFBCK-MLCCFXAWSA-N
XLogP1.99
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate 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

2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
benzyl 4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 58495700
5-[(2R)-oxan-2-yl]oxy-1-phenylmethoxypentan-2-ol
CID 67866640
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine
CID 175930994
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
benzyl 2-amino-4-methoxybutanoate
CID 62479875

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate?
The IUPAC name of benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate (CID 70956918) is benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate.
What is the SMILES notation for benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate?
The canonical SMILES for benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate is N[C@@H](CCOC1CCCCO1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate?
The InChIKey is SGPTXXWDSPFBCK-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H23NO4/c17-14(9-11-20-15-8-4-5-10-19-15)16(18)21-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12,17H2/t14-,15?/m0/s1.
What are the key properties of benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate?
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate has a molecular weight of 293.36 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate is sourced from PubChem (CID 70956918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).