methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate

C28H31NO3 — CID 59928549

IUPACmethyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate
SMILESCC[C@@H](c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C28H31NO3/c1-4-26(27(21(2)30)28(31)32-3)24-16-11-17-25(18-24)29(19-22-12-7-5-8-13-22)20-23-14-9-6-10-15-23/h5-18,26-27H,4,19-20H2,1-3H3/t26-,27?/m0/s1
InChIKeyQEZNJHGUEGJWRJ-QBHOUYDASA-N
MW429.56 g/mol
LogP5.77
Rot. Bonds10

About methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate

methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate (PubChem CID 59928549) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate
PubChem CID59928549
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Namemethyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate
SMILESCC[C@@H](c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C28H31NO3/c1-4-26(27(21(2)30)28(31)32-3)24-16-11-17-25(18-24)29(19-22-12-7-5-8-13-22)20-23-14-9-6-10-15-23/h5-18,26-27H,4,19-20H2,1-3H3/t26-,27?/m0/s1
InChIKeyQEZNJHGUEGJWRJ-QBHOUYDASA-N
XLogP5.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 90976127
(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
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methyl 2-acetyl-3-phenylbutanoate
CID 12561390
N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline
CID 166798527
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate
CID 67190403
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione
CID 22113896
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate
CID 170886126

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate?
The IUPAC name of methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate (CID 59928549) is methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate.
What is the SMILES notation for methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate?
The canonical SMILES for methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate is CC[C@@H](c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate?
The InChIKey is QEZNJHGUEGJWRJ-QBHOUYDASA-N. The full InChI is InChI=1S/C28H31NO3/c1-4-26(27(21(2)30)28(31)32-3)24-16-11-17-25(18-24)29(19-22-12-7-5-8-13-22)20-23-14-9-6-10-15-23/h5-18,26-27H,4,19-20H2,1-3H3/t26-,27?/m0/s1.
What are the key properties of methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate?
methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate has a molecular weight of 429.56 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate is sourced from PubChem (CID 59928549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).