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

C13H27FN2O3 — CID 155277646

IUPAC2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate
SMILESCOC[C@@H](F)CN(C)CC[C@H](N)C(=O)OCC(C)C
InChIInChI=1S/C13H27FN2O3/c1-10(2)8-19-13(17)12(15)5-6-16(3)7-11(14)9-18-4/h10-12H,5-9,15H2,1-4H3/t11-,12-/m0/s1
InChIKeyGTOCKNSAIXKTSM-RYUDHWBXSA-N
MW278.37 g/mol
LogP0.82
Rot. Bonds10

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

2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate (PubChem CID 155277646) has the molecular formula C13H27FN2O3 and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate
PubChem CID155277646
Molecular FormulaC13H27FN2O3
Molecular Weight278.37 g/mol
Exact Mass278.20
IUPAC Name2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate
SMILESCOC[C@@H](F)CN(C)CC[C@H](N)C(=O)OCC(C)C
InChIInChI=1S/C13H27FN2O3/c1-10(2)8-19-13(17)12(15)5-6-16(3)7-11(14)9-18-4/h10-12H,5-9,15H2,1-4H3/t11-,12-/m0/s1
InChIKeyGTOCKNSAIXKTSM-RYUDHWBXSA-N
XLogP0.82
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate?
The IUPAC name of 2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate (CID 155277646) is 2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate is COC[C@@H](F)CN(C)CC[C@H](N)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate?
The InChIKey is GTOCKNSAIXKTSM-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H27FN2O3/c1-10(2)8-19-13(17)12(15)5-6-16(3)7-11(14)9-18-4/h10-12H,5-9,15H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate?
2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate has a molecular weight of 278.37 g/mol, XLogP of 0.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-methylamino]butanoate is sourced from PubChem (CID 155277646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).