ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate

C23H28N2O3 — CID 89292981

IUPACethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate
SMILESCCOC(=O)C[C@H](/C(N)=N/C)c1ccc(OCc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C23H28N2O3/c1-3-27-22(26)14-21(23(24)25-2)18-9-11-20(12-10-18)28-15-16-7-8-17-5-4-6-19(17)13-16/h7-13,21H,3-6,14-15H2,1-2H3,(H2,24,25)/t21-/m0/s1
InChIKeyLBJSRUDJTZNKLU-NRFANRHFSA-N
MW380.49 g/mol
LogP3.78
Rot. Bonds8

About ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate

ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate (PubChem CID 89292981) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate.

Molecular Properties

Compound Nameethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate
PubChem CID89292981
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nameethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate
SMILESCCOC(=O)C[C@H](/C(N)=N/C)c1ccc(OCc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C23H28N2O3/c1-3-27-22(26)14-21(23(24)25-2)18-9-11-20(12-10-18)28-15-16-7-8-17-5-4-6-19(17)13-16/h7-13,21H,3-6,14-15H2,1-2H3,(H2,24,25)/t21-/m0/s1
InChIKeyLBJSRUDJTZNKLU-NRFANRHFSA-N
XLogP3.78
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid
CID 70639123
4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane
CID 143640878
ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
CID 143426970
ethyl 4-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 54927474
ethyl 2-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 164900857
ethyl 4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoate
CID 103484935
ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]acetate
CID 54917644
ethyl 6-amino-6-(2,3-dihydro-1H-inden-5-yl)hexanoate
CID 60860338
ethyl 3-[4-[[4-(1-fluoroethyl)phenyl]methoxy]phenyl]propanoate
CID 130351126
6-(ethoxymethyl)-1,2,3,4-tetrahydronaphthalene
CID 90992767
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate?
The IUPAC name of ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate (CID 89292981) is ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate.
What is the SMILES notation for ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate?
The canonical SMILES for ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate is CCOC(=O)C[C@H](/C(N)=N/C)c1ccc(OCc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate?
The InChIKey is LBJSRUDJTZNKLU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-3-27-22(26)14-21(23(24)25-2)18-9-11-20(12-10-18)28-15-16-7-8-17-5-4-6-19(17)13-16/h7-13,21H,3-6,14-15H2,1-2H3,(H2,24,25)/t21-/m0/s1.
What are the key properties of ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate?
ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate has a molecular weight of 380.49 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-amino-3-[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]-4-methyliminobutanoate is sourced from PubChem (CID 89292981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).