tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate

C25H39FN2O5 — CID 10412252

IUPACtert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(F)cc1)CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H39FN2O5/c1-24(2,3)21(23(31)27-7)28-22(30)17(16-20(29)33-25(4,5)6)10-8-9-15-32-19-13-11-18(26)12-14-19/h11-14,17,21H,8-10,15-16H2,1-7H3,(H,27,31)(H,28,30)/t17-,21-/m1/s1
InChIKeyRTVOXABGYKGVKE-DYESRHJHSA-N
MW466.59 g/mol
LogP4.00
Rot. Bonds11

About tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate

tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate (PubChem CID 10412252) has the molecular formula C25H39FN2O5 and a molecular weight of 466.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate
PubChem CID10412252
Molecular FormulaC25H39FN2O5
Molecular Weight466.59 g/mol
Exact Mass466.28
IUPAC Nametert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(F)cc1)CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H39FN2O5/c1-24(2,3)21(23(31)27-7)28-22(30)17(16-20(29)33-25(4,5)6)10-8-9-15-32-19-13-11-18(26)12-14-19/h11-14,17,21H,8-10,15-16H2,1-7H3,(H,27,31)(H,28,30)/t17-,21-/m1/s1
InChIKeyRTVOXABGYKGVKE-DYESRHJHSA-N
XLogP4.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate (CID 10412252) is tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate is CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(F)cc1)CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate?
The InChIKey is RTVOXABGYKGVKE-DYESRHJHSA-N. The full InChI is InChI=1S/C25H39FN2O5/c1-24(2,3)21(23(31)27-7)28-22(30)17(16-20(29)33-25(4,5)6)10-8-9-15-32-19-13-11-18(26)12-14-19/h11-14,17,21H,8-10,15-16H2,1-7H3,(H,27,31)(H,28,30)/t17-,21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate?
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate has a molecular weight of 466.59 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate is sourced from PubChem (CID 10412252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).