methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate

C20H24N2O4 — CID 102495983

IUPACmethyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate
SMILESCOC(=O)[C@H](NC(C)=O)[C@@H](Nc1ccc(OC)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H24N2O4/c1-13-5-7-15(8-6-13)18(19(20(24)26-4)21-14(2)23)22-16-9-11-17(25-3)12-10-16/h5-12,18-19,22H,1-4H3,(H,21,23)/t18-,19+/m0/s1
InChIKeyMUDNPZDLBFMPMO-RBUKOAKNSA-N
MW356.42 g/mol
LogP2.83
Rot. Bonds7

About methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate

methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate (PubChem CID 102495983) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate
PubChem CID102495983
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate
SMILESCOC(=O)[C@H](NC(C)=O)[C@@H](Nc1ccc(OC)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H24N2O4/c1-13-5-7-15(8-6-13)18(19(20(24)26-4)21-14(2)23)22-16-9-11-17(25-3)12-10-16/h5-12,18-19,22H,1-4H3,(H,21,23)/t18-,19+/m0/s1
InChIKeyMUDNPZDLBFMPMO-RBUKOAKNSA-N
XLogP2.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.83
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

methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 102207453
2-(4-methoxyanilino)-1-(4-methylphenyl)-2-phenylethanol
CID 101146915
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate
CID 11760819
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate
CID 102178402
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate (CID 102495983) is methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate is COC(=O)[C@H](NC(C)=O)[C@@H](Nc1ccc(OC)cc1)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate?
The InChIKey is MUDNPZDLBFMPMO-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-5-7-15(8-6-13)18(19(20(24)26-4)21-14(2)23)22-16-9-11-17(25-3)12-10-16/h5-12,18-19,22H,1-4H3,(H,21,23)/t18-,19+/m0/s1.
What are the key properties of methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate?
methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate has a molecular weight of 356.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 102495983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).