tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C23H34N2O4 — CID 122494644

IUPACtert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCO[C@@H]([C@@H]1C[C@@H]2C[C@@H]2N1)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O4/c1-14(20(28-5)18-13-16-12-17(16)24-18)21(26)25-19(22(27)29-23(2,3)4)11-15-9-7-6-8-10-15/h6-10,14,16-20,24H,11-13H2,1-5H3,(H,25,26)/t14-,16+,17+,18+,19+,20-/m1/s1
InChIKeyDPHHCCVFYHGVNL-FCRAODNPSA-N
MW402.54 g/mol
LogP2.46
Rot. Bonds8

About tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 122494644) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
PubChem CID122494644
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCO[C@@H]([C@@H]1C[C@@H]2C[C@@H]2N1)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O4/c1-14(20(28-5)18-13-16-12-17(16)24-18)21(26)25-19(22(27)29-23(2,3)4)11-15-9-7-6-8-10-15/h6-10,14,16-20,24H,11-13H2,1-5H3,(H,25,26)/t14-,16+,17+,18+,19+,20-/m1/s1
InChIKeyDPHHCCVFYHGVNL-FCRAODNPSA-N
XLogP2.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 122494644) is tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CO[C@@H]([C@@H]1C[C@@H]2C[C@@H]2N1)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is DPHHCCVFYHGVNL-FCRAODNPSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-14(20(28-5)18-13-16-12-17(16)24-18)21(26)25-19(22(27)29-23(2,3)4)11-15-9-7-6-8-10-15/h6-10,14,16-20,24H,11-13H2,1-5H3,(H,25,26)/t14-,16+,17+,18+,19+,20-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 402.54 g/mol, XLogP of 2.46, 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-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 122494644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).