tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate

C13H27FN2O3 — CID 155277758

IUPACtert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate
SMILESCOC[C@@H](F)CN(C)CC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H27FN2O3/c1-13(2,3)19-12(17)11(15)6-7-16(4)8-10(14)9-18-5/h10-11H,6-9,15H2,1-5H3/t10-,11-/m0/s1
InChIKeySTIKBVPVXFIHQP-QWRGUYRKSA-N
MW278.37 g/mol
LogP0.96
Rot. Bonds8

About tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate

tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate (PubChem CID 155277758) has the molecular formula C13H27FN2O3 and a molecular weight of 278.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate
PubChem CID155277758
Molecular FormulaC13H27FN2O3
Molecular Weight278.37 g/mol
Exact Mass278.20
IUPAC Nametert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate
SMILESCOC[C@@H](F)CN(C)CC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H27FN2O3/c1-13(2,3)19-12(17)11(15)6-7-16(4)8-10(14)9-18-5/h10-11H,6-9,15H2,1-5H3/t10-,11-/m0/s1
InChIKeySTIKBVPVXFIHQP-QWRGUYRKSA-N
XLogP0.96
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate?
The IUPAC name of tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate (CID 155277758) is tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate is COC[C@@H](F)CN(C)CC[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate?
The InChIKey is STIKBVPVXFIHQP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H27FN2O3/c1-13(2,3)19-12(17)11(15)6-7-16(4)8-10(14)9-18-5/h10-11H,6-9,15H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate?
tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate has a molecular weight of 278.37 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate is sourced from PubChem (CID 155277758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).