ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate

C19H23NO3 — CID 100975098

IUPACethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](C)[C@@H](Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C19H23NO3/c1-4-23-19(21)14(2)18(15-8-6-5-7-9-15)20-16-10-12-17(22-3)13-11-16/h5-14,18,20H,4H2,1-3H3/t14-,18+/m0/s1
InChIKeyIJHJJRKPSGAQFX-KBXCAEBGSA-N
MW313.40 g/mol
LogP4.05
Rot. Bonds7

About ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate

ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate (PubChem CID 100975098) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
PubChem CID100975098
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nameethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](C)[C@@H](Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C19H23NO3/c1-4-23-19(21)14(2)18(15-8-6-5-7-9-15)20-16-10-12-17(22-3)13-11-16/h5-14,18,20H,4H2,1-3H3/t14-,18+/m0/s1
InChIKeyIJHJJRKPSGAQFX-KBXCAEBGSA-N
XLogP4.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
CID 101421459
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate (CID 100975098) is ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate is CCOC(=O)[C@@H](C)[C@@H](Nc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate?
The InChIKey is IJHJJRKPSGAQFX-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H23NO3/c1-4-23-19(21)14(2)18(15-8-6-5-7-9-15)20-16-10-12-17(22-3)13-11-16/h5-14,18,20H,4H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate?
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate has a molecular weight of 313.40 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 100975098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).