methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate

C23H35ClFNO3 — CID 139125550

IUPACmethyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate
SMILESCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](NC(C)=O)c1ccc(Cl)cc1F
InChIInChI=1S/C23H35ClFNO3/c1-4-5-6-7-8-9-10-11-12-13-20(23(28)29-3)22(26-17(2)27)19-15-14-18(24)16-21(19)25/h14-16,20,22H,4-13H2,1-3H3,(H,26,27)/t20-,22-/m1/s1
InChIKeyYTNMOELPECAMPD-IFMALSPDSA-N
MW427.99 g/mol
LogP6.37
Rot. Bonds14

About methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate

methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate (PubChem CID 139125550) has the molecular formula C23H35ClFNO3 and a molecular weight of 427.99 g/mol. Its IUPAC name is methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate
PubChem CID139125550
Molecular FormulaC23H35ClFNO3
Molecular Weight427.99 g/mol
Exact Mass427.23
IUPAC Namemethyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate
SMILESCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](NC(C)=O)c1ccc(Cl)cc1F
InChIInChI=1S/C23H35ClFNO3/c1-4-5-6-7-8-9-10-11-12-13-20(23(28)29-3)22(26-17(2)27)19-15-14-18(24)16-21(19)25/h14-16,20,22H,4-13H2,1-3H3,(H,26,27)/t20-,22-/m1/s1
InChIKeyYTNMOELPECAMPD-IFMALSPDSA-N
XLogP6.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.99
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate 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 (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate?
The IUPAC name of methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate (CID 139125550) is methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate.
What is the SMILES notation for methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate?
The canonical SMILES for methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate is CCCCCCCCCCC[C@@H](C(=O)OC)[C@H](NC(C)=O)c1ccc(Cl)cc1F.
What is the InChIKey of methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate?
The InChIKey is YTNMOELPECAMPD-IFMALSPDSA-N. The full InChI is InChI=1S/C23H35ClFNO3/c1-4-5-6-7-8-9-10-11-12-13-20(23(28)29-3)22(26-17(2)27)19-15-14-18(24)16-21(19)25/h14-16,20,22H,4-13H2,1-3H3,(H,26,27)/t20-,22-/m1/s1.
What are the key properties of methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate?
methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate has a molecular weight of 427.99 g/mol, XLogP of 6.37, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate is sourced from PubChem (CID 139125550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).