methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate

C33H34N2O4 — CID 69125831

IUPACmethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCCNc2ccc(C)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C33H34N2O4/c1-24-13-17-27(18-14-24)34-21-8-22-39-28-19-15-25(16-20-28)23-31(33(37)38-2)35-30-12-7-6-11-29(30)32(36)26-9-4-3-5-10-26/h3-7,9-20,31,34-35H,8,21-23H2,1-2H3/t31-/m0/s1
InChIKeyAEOSCZHNZKIRAW-HKBQPEDESA-N
MW522.65 g/mol
LogP6.30
Rot. Bonds13

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate (PubChem CID 69125831) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate
PubChem CID69125831
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Namemethyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCCNc2ccc(C)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C33H34N2O4/c1-24-13-17-27(18-14-24)34-21-8-22-39-28-19-15-25(16-20-28)23-31(33(37)38-2)35-30-12-7-6-11-29(30)32(36)26-9-4-3-5-10-26/h3-7,9-20,31,34-35H,8,21-23H2,1-2H3/t31-/m0/s1
InChIKeyAEOSCZHNZKIRAW-HKBQPEDESA-N
XLogP6.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
CID 69128324
methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate
CID 69128332
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127541
methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate
CID 69126460
methyl 2-(2-benzoylanilino)-3-[4-[2-(2-benzyloctanoylamino)ethoxy]phenyl]propanoate
CID 69125663
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate
CID 10121358
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate
CID 69127471
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoate
CID 69126611
methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate
CID 69126924
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(3-methyl-N-propanoylanilino)propoxy]phenyl]propanoate
CID 69125941
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate
CID 69125692

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate (CID 69125831) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCNc2ccc(C)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate?
The InChIKey is AEOSCZHNZKIRAW-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34N2O4/c1-24-13-17-27(18-14-24)34-21-8-22-39-28-19-15-25(16-20-28)23-31(33(37)38-2)35-30-12-7-6-11-29(30)32(36)26-9-4-3-5-10-26/h3-7,9-20,31,34-35H,8,21-23H2,1-2H3/t31-/m0/s1.
What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate?
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate has a molecular weight of 522.65 g/mol, XLogP of 6.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate is sourced from PubChem (CID 69125831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).