tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate

C14H18F2INO3 — CID 177062628

IUPACtert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
SMILESCOc1c(F)cc(I)c(F)c1C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18F2INO3/c1-14(2,3)21-13(19)10(18)5-7-11(16)9(17)6-8(15)12(7)20-4/h6,10H,5,18H2,1-4H3/t10-/m0/s1
InChIKeyAARNXXQJJKAMNH-JTQLQIEISA-N
MW413.20 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate

tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate (PubChem CID 177062628) has the molecular formula C14H18F2INO3 and a molecular weight of 413.20 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
PubChem CID177062628
Molecular FormulaC14H18F2INO3
Molecular Weight413.20 g/mol
Exact Mass413.03
IUPAC Nametert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
SMILESCOc1c(F)cc(I)c(F)c1C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18F2INO3/c1-14(2,3)21-13(19)10(18)5-7-11(16)9(17)6-8(15)12(7)20-4/h6,10H,5,18H2,1-4H3/t10-/m0/s1
InChIKeyAARNXXQJJKAMNH-JTQLQIEISA-N
XLogP2.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate (CID 177062628) is tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate is COc1c(F)cc(I)c(F)c1C[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate?
The InChIKey is AARNXXQJJKAMNH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18F2INO3/c1-14(2,3)21-13(19)10(18)5-7-11(16)9(17)6-8(15)12(7)20-4/h6,10H,5,18H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate?
tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate has a molecular weight of 413.20 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate is sourced from PubChem (CID 177062628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).