[(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate

C17H26FNO3 — CID 121462944

IUPAC[(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate
SMILESCOC(C)(C)[C@@H](Cc1ccc(F)cc1)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C17H26FNO3/c1-11(19)16(20)22-12(2)15(17(3,4)21-5)10-13-6-8-14(18)9-7-13/h6-9,11-12,15H,10,19H2,1-5H3/t11-,12-,15-/m0/s1
InChIKeyLOUUZGUJXFFWOA-HUBLWGQQSA-N
MW311.40 g/mol
LogP2.69
Rot. Bonds7

About [(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate

[(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121462944) has the molecular formula C17H26FNO3 and a molecular weight of 311.40 g/mol. Its IUPAC name is [(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate
PubChem CID121462944
Molecular FormulaC17H26FNO3
Molecular Weight311.40 g/mol
Exact Mass311.19
IUPAC Name[(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate
SMILESCOC(C)(C)[C@@H](Cc1ccc(F)cc1)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C17H26FNO3/c1-11(19)16(20)22-12(2)15(17(3,4)21-5)10-13-6-8-14(18)9-7-13/h6-9,11-12,15H,10,19H2,1-5H3/t11-,12-,15-/m0/s1
InChIKeyLOUUZGUJXFFWOA-HUBLWGQQSA-N
XLogP2.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate (CID 121462944) is [(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate is COC(C)(C)[C@@H](Cc1ccc(F)cc1)[C@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is LOUUZGUJXFFWOA-HUBLWGQQSA-N. The full InChI is InChI=1S/C17H26FNO3/c1-11(19)16(20)22-12(2)15(17(3,4)21-5)10-13-6-8-14(18)9-7-13/h6-9,11-12,15H,10,19H2,1-5H3/t11-,12-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
[(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 311.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(4-fluorophenyl)methyl]-4-methoxy-4-methylpentan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121462944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).