tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate

C18H25FN2O5 — CID 11760365

IUPACtert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate
SMILESCOC(=O)C[C@H](N)C(=O)N(C)Cc1cc(C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C18H25FN2O5/c1-18(2,3)26-17(24)11-6-7-13(19)12(8-11)10-21(4)16(23)14(20)9-15(22)25-5/h6-8,14H,9-10,20H2,1-5H3/t14-/m0/s1
InChIKeyYNJWUISTAXVFBO-AWEZNQCLSA-N
MW368.41 g/mol
LogP1.63
Rot. Bonds6

About tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate

tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate (PubChem CID 11760365) has the molecular formula C18H25FN2O5 and a molecular weight of 368.41 g/mol. Its IUPAC name is tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate
PubChem CID11760365
Molecular FormulaC18H25FN2O5
Molecular Weight368.41 g/mol
Exact Mass368.17
IUPAC Nametert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate
SMILESCOC(=O)C[C@H](N)C(=O)N(C)Cc1cc(C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C18H25FN2O5/c1-18(2,3)26-17(24)11-6-7-13(19)12(8-11)10-21(4)16(23)14(20)9-15(22)25-5/h6-8,14H,9-10,20H2,1-5H3/t14-/m0/s1
InChIKeyYNJWUISTAXVFBO-AWEZNQCLSA-N
XLogP1.63
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate 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 tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate?
The IUPAC name of tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate (CID 11760365) is tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate.
What is the SMILES notation for tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate?
The canonical SMILES for tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate is COC(=O)C[C@H](N)C(=O)N(C)Cc1cc(C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate?
The InChIKey is YNJWUISTAXVFBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25FN2O5/c1-18(2,3)26-17(24)11-6-7-13(19)12(8-11)10-21(4)16(23)14(20)9-15(22)25-5/h6-8,14H,9-10,20H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate?
tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate has a molecular weight of 368.41 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 11760365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).