tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate

C23H33FN2O4 — CID 122494740

IUPACtert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate
SMILESCO[C@@H]([C@@H]1C[C@@H]2CC2N1)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33FN2O4/c1-13(20(29-5)18-12-15-11-17(15)25-18)21(27)26-19(22(28)30-23(2,3)4)10-14-8-6-7-9-16(14)24/h6-9,13,15,17-20,25H,10-12H2,1-5H3,(H,26,27)/t13-,15+,17?,18+,19+,20-/m1/s1
InChIKeyFCBZDFSTTHCQTA-YGMVKZNUSA-N
MW420.53 g/mol
LogP2.60
Rot. Bonds8

About tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate

tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate (PubChem CID 122494740) has the molecular formula C23H33FN2O4 and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate
PubChem CID122494740
Molecular FormulaC23H33FN2O4
Molecular Weight420.53 g/mol
Exact Mass420.24
IUPAC Nametert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate
SMILESCO[C@@H]([C@@H]1C[C@@H]2CC2N1)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33FN2O4/c1-13(20(29-5)18-12-15-11-17(15)25-18)21(27)26-19(22(28)30-23(2,3)4)10-14-8-6-7-9-16(14)24/h6-9,13,15,17-20,25H,10-12H2,1-5H3,(H,26,27)/t13-,15+,17?,18+,19+,20-/m1/s1
InChIKeyFCBZDFSTTHCQTA-YGMVKZNUSA-N
XLogP2.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate (CID 122494740) is tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate is CO[C@@H]([C@@H]1C[C@@H]2CC2N1)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate?
The InChIKey is FCBZDFSTTHCQTA-YGMVKZNUSA-N. The full InChI is InChI=1S/C23H33FN2O4/c1-13(20(29-5)18-12-15-11-17(15)25-18)21(27)26-19(22(28)30-23(2,3)4)10-14-8-6-7-9-16(14)24/h6-9,13,15,17-20,25H,10-12H2,1-5H3,(H,26,27)/t13-,15+,17?,18+,19+,20-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate?
tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate has a molecular weight of 420.53 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 122494740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).