methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate

C16H25NO5S — CID 10991527

IUPACmethyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@H](N)CCCCCOS(C)(=O)=O
InChIInChI=1S/C16H25NO5S/c1-21-16(18)15(13-9-5-3-6-10-13)14(17)11-7-4-8-12-22-23(2,19)20/h3,5-6,9-10,14-15H,4,7-8,11-12,17H2,1-2H3/t14-,15+/m1/s1
InChIKeyXQKLLGPANPBXFO-CABCVRRESA-N
MW343.44 g/mol
LogP1.81
Rot. Bonds10

About methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate

methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate (PubChem CID 10991527) has the molecular formula C16H25NO5S and a molecular weight of 343.44 g/mol. Its IUPAC name is methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate
PubChem CID10991527
Molecular FormulaC16H25NO5S
Molecular Weight343.44 g/mol
Exact Mass343.15
IUPAC Namemethyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@H](N)CCCCCOS(C)(=O)=O
InChIInChI=1S/C16H25NO5S/c1-21-16(18)15(13-9-5-3-6-10-13)14(17)11-7-4-8-12-22-23(2,19)20/h3,5-6,9-10,14-15H,4,7-8,11-12,17H2,1-2H3/t14-,15+/m1/s1
InChIKeyXQKLLGPANPBXFO-CABCVRRESA-N
XLogP1.81
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate 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 methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate?
The IUPAC name of methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate (CID 10991527) is methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate.
What is the SMILES notation for methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate?
The canonical SMILES for methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate is COC(=O)[C@@H](c1ccccc1)[C@H](N)CCCCCOS(C)(=O)=O.
What is the InChIKey of methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate?
The InChIKey is XQKLLGPANPBXFO-CABCVRRESA-N. The full InChI is InChI=1S/C16H25NO5S/c1-21-16(18)15(13-9-5-3-6-10-13)14(17)11-7-4-8-12-22-23(2,19)20/h3,5-6,9-10,14-15H,4,7-8,11-12,17H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate?
methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate has a molecular weight of 343.44 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-amino-8-methylsulfonyloxy-2-phenyloctanoate is sourced from PubChem (CID 10991527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).