methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate

C28H31NO4 — CID 12025473

IUPACmethyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO4/c1-20(27(31)23-17-11-6-12-18-23)29(2)28(32)26(22-15-9-5-10-16-22)24(19-25(30)33-3)21-13-7-4-8-14-21/h4-18,20,24,26-27,31H,19H2,1-3H3/t20-,24+,26+,27+/m1/s1
InChIKeyKKVJMHBBESRXOG-HXSVVPKXSA-N
MW445.56 g/mol
LogP4.70
Rot. Bonds9

About methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate

methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate (PubChem CID 12025473) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate
PubChem CID12025473
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Namemethyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO4/c1-20(27(31)23-17-11-6-12-18-23)29(2)28(32)26(22-15-9-5-10-16-22)24(19-25(30)33-3)21-13-7-4-8-14-21/h4-18,20,24,26-27,31H,19H2,1-3H3/t20-,24+,26+,27+/m1/s1
InChIKeyKKVJMHBBESRXOG-HXSVVPKXSA-N
XLogP4.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate with MolForge

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Related Compounds

methyl 5-[di(propan-2-yl)amino]-5-oxo-3,4-diphenylpentanoate
CID 12653729
methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate
CID 11477972
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate
CID 143402411
2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 102065194
(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
CID 11793595
(2R,3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide
CID 100922135
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide;N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide
CID 158962259
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
1-(1-hydroxy-1-phenylpropan-2-yl)-1,3-dimethylurea
CID 23264849
(2R)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867301
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867302

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate?
The IUPAC name of methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate (CID 12025473) is methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate.
What is the SMILES notation for methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate?
The canonical SMILES for methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate is COC(=O)C[C@@H](c1ccccc1)[C@@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate?
The InChIKey is KKVJMHBBESRXOG-HXSVVPKXSA-N. The full InChI is InChI=1S/C28H31NO4/c1-20(27(31)23-17-11-6-12-18-23)29(2)28(32)26(22-15-9-5-10-16-22)24(19-25(30)33-3)21-13-7-4-8-14-21/h4-18,20,24,26-27,31H,19H2,1-3H3/t20-,24+,26+,27+/m1/s1.
What are the key properties of methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate?
methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate has a molecular weight of 445.56 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate is sourced from PubChem (CID 12025473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).