methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate

C25H27NO3 — CID 134852762

IUPACmethyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate
SMILESCOC(=O)[C@H](C)C[C@@H](c1ccc(OC)cc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27NO3/c1-19(25(27)29-3)18-24(20-14-16-23(28-2)17-15-20)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,19,24H,18H2,1-3H3/t19-,24+/m1/s1
InChIKeyGKEPPVUKSFEWJZ-DVECYGJZSA-N
MW389.50 g/mol
LogP5.77
Rot. Bonds8

About methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate

methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate (PubChem CID 134852762) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate
PubChem CID134852762
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namemethyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate
SMILESCOC(=O)[C@H](C)C[C@@H](c1ccc(OC)cc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27NO3/c1-19(25(27)29-3)18-24(20-14-16-23(28-2)17-15-20)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,19,24H,18H2,1-3H3/t19-,24+/m1/s1
InChIKeyGKEPPVUKSFEWJZ-DVECYGJZSA-N
XLogP5.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methoxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 134922175
methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate
CID 70366477
methyl 3-[1-(4-methoxyphenyl)ethylamino]-2-methylpropanoate
CID 66244071
CID 88961149
CID 88961149
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate
CID 69179896
1-(4-methoxyphenyl)-N,N-dimethyl-2-phenylethanamine
CID 24838118
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
(3R)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-methyl-N-phenylpropanamide
CID 100784113
2-(N-hydroxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 101024506
N-methoxy-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 144913522
(2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid
CID 101046831

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate?
The IUPAC name of methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate (CID 134852762) is methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate.
What is the SMILES notation for methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate?
The canonical SMILES for methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate is COC(=O)[C@H](C)C[C@@H](c1ccc(OC)cc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate?
The InChIKey is GKEPPVUKSFEWJZ-DVECYGJZSA-N. The full InChI is InChI=1S/C25H27NO3/c1-19(25(27)29-3)18-24(20-14-16-23(28-2)17-15-20)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,19,24H,18H2,1-3H3/t19-,24+/m1/s1.
What are the key properties of methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate?
methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate has a molecular weight of 389.50 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate is sourced from PubChem (CID 134852762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).