benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate

C22H33NO4 — CID 14819130

IUPACbenzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate
SMILESCCCCCCCCC1CC(N[C@@H](C)C(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H33NO4/c1-3-4-5-6-7-11-14-19-15-20(22(25)27-19)23-17(2)21(24)26-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,23H,3-7,11,14-16H2,1-2H3/t17-,19?,20?/m0/s1
InChIKeyAKTBKIPEFDLHSR-KKXNLOMOSA-N
MW375.51 g/mol
LogP4.14
Rot. Bonds12

About benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate

benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate (PubChem CID 14819130) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate
PubChem CID14819130
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Namebenzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate
SMILESCCCCCCCCC1CC(N[C@@H](C)C(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H33NO4/c1-3-4-5-6-7-11-14-19-15-20(22(25)27-19)23-17(2)21(24)26-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,23H,3-7,11,14-16H2,1-2H3/t17-,19?,20?/m0/s1
InChIKeyAKTBKIPEFDLHSR-KKXNLOMOSA-N
XLogP4.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate?
The IUPAC name of benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate (CID 14819130) is benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate is CCCCCCCCC1CC(N[C@@H](C)C(=O)OCc2ccccc2)C(=O)O1.
What is the InChIKey of benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate?
The InChIKey is AKTBKIPEFDLHSR-KKXNLOMOSA-N. The full InChI is InChI=1S/C22H33NO4/c1-3-4-5-6-7-11-14-19-15-20(22(25)27-19)23-17(2)21(24)26-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,23H,3-7,11,14-16H2,1-2H3/t17-,19?,20?/m0/s1.
What are the key properties of benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate?
benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate has a molecular weight of 375.51 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(5-octyl-2-oxooxolan-3-yl)amino]propanoate is sourced from PubChem (CID 14819130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).