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[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C23H27NO5 — CID 9128447

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)CCC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H27NO5/c1-15-5-8-19(13-16(15)2)21(25)11-12-22(26)29-17(3)23(27)24-14-18-6-9-20(28-4)10-7-18/h5-10,13,17H,11-12,14H2,1-4H3,(H,24,27)/t17-/m1/s1
InChIKeySYSOIWWEGCDGTP-QGZVFWFLSA-N
MW397.47 g/mol
LogP3.52
Rot. Bonds9

About [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 9128447) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID9128447
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)CCC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H27NO5/c1-15-5-8-19(13-16(15)2)21(25)11-12-22(26)29-17(3)23(27)24-14-18-6-9-20(28-4)10-7-18/h5-10,13,17H,11-12,14H2,1-4H3,(H,24,27)/t17-/m1/s1
InChIKeySYSOIWWEGCDGTP-QGZVFWFLSA-N
XLogP3.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 9128447) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)CCC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is SYSOIWWEGCDGTP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27NO5/c1-15-5-8-19(13-16(15)2)21(25)11-12-22(26)29-17(3)23(27)24-14-18-6-9-20(28-4)10-7-18/h5-10,13,17H,11-12,14H2,1-4H3,(H,24,27)/t17-/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 397.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 9128447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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