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

C17H19NO4 — CID 102470524

IUPACmethyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](O)[C@H](Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C17H19NO4/c1-21-14-10-8-13(9-11-14)18-15(16(19)17(20)22-2)12-6-4-3-5-7-12/h3-11,15-16,18-19H,1-2H3/t15-,16+/m1/s1
InChIKeyRTJPAXCLKJTLHM-CVEARBPZSA-N
MW301.34 g/mol
LogP2.38
Rot. Bonds6

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

methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate (PubChem CID 102470524) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
PubChem CID102470524
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](O)[C@H](Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C17H19NO4/c1-21-14-10-8-13(9-11-14)18-15(16(19)17(20)22-2)12-6-4-3-5-7-12/h3-11,15-16,18-19H,1-2H3/t15-,16+/m1/s1
InChIKeyRTJPAXCLKJTLHM-CVEARBPZSA-N
XLogP2.38
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
CID 101373003
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
methyl 2-hydroxy-3-(hydroxyamino)-3-phenylpropanoate
CID 151638252
methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate
CID 102178402
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
CID 101421459
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
2-(4-methoxyanilino)-1-(4-methylphenyl)-2-phenylethanol
CID 101146915
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate
CID 75062409
methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
CID 132509763

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate (CID 102470524) is methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate is COC(=O)[C@@H](O)[C@H](Nc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate?
The InChIKey is RTJPAXCLKJTLHM-CVEARBPZSA-N. The full InChI is InChI=1S/C17H19NO4/c1-21-14-10-8-13(9-11-14)18-15(16(19)17(20)22-2)12-6-4-3-5-7-12/h3-11,15-16,18-19H,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate?
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate has a molecular weight of 301.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate is sourced from PubChem (CID 102470524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).