ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate

C25H32N2O5 — CID 101401342

IUPACethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate
SMILESCCOC(=O)C(OCC)(OCC)[C@@H](C[C@H](C#N)Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C25H32N2O5/c1-5-30-24(28)25(31-6-2,32-7-3)23(19-11-9-8-10-12-19)17-21(18-26)27-20-13-15-22(29-4)16-14-20/h8-16,21,23,27H,5-7,17H2,1-4H3/t21-,23+/m1/s1
InChIKeyAXLJBCLSNXOTDN-GGAORHGYSA-N
MW440.54 g/mol
LogP4.51
Rot. Bonds13

About ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate

ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate (PubChem CID 101401342) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate
PubChem CID101401342
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Nameethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate
SMILESCCOC(=O)C(OCC)(OCC)[C@@H](C[C@H](C#N)Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C25H32N2O5/c1-5-30-24(28)25(31-6-2,32-7-3)23(19-11-9-8-10-12-19)17-21(18-26)27-20-13-15-22(29-4)16-14-20/h8-16,21,23,27H,5-7,17H2,1-4H3/t21-,23+/m1/s1
InChIKeyAXLJBCLSNXOTDN-GGAORHGYSA-N
XLogP4.51
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate
CID 101493845
diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate
CID 101401337
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
ethyl 3-anilino-3-cyanopropanoate
CID 66432357
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate
CID 40733935
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
ethyl 3-(4-methoxyanilino)-3-oxo-2,2-diphenylpropanoate
CID 71516178

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate?
The IUPAC name of ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate (CID 101401342) is ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate.
What is the SMILES notation for ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate?
The canonical SMILES for ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate is CCOC(=O)C(OCC)(OCC)[C@@H](C[C@H](C#N)Nc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate?
The InChIKey is AXLJBCLSNXOTDN-GGAORHGYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-5-30-24(28)25(31-6-2,32-7-3)23(19-11-9-8-10-12-19)17-21(18-26)27-20-13-15-22(29-4)16-14-20/h8-16,21,23,27H,5-7,17H2,1-4H3/t21-,23+/m1/s1.
What are the key properties of ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate?
ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate has a molecular weight of 440.54 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate is sourced from PubChem (CID 101401342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).