[(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate

C25H31NO5 — CID 10598472

IUPAC[(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate
SMILESCC(=O)O[C@H](C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](OC(C)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO5/c1-17(16-23(30-19(3)27)21-12-8-6-9-13-21)25(29)26(5)18(2)24(31-20(4)28)22-14-10-7-11-15-22/h6-15,17-18,23-24H,16H2,1-5H3/t17-,18-,23+,24+/m0/s1
InChIKeyMNQZFTHDBVTHPT-XZUXRINTSA-N
MW425.53 g/mol
LogP4.47
Rot. Bonds9

About [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate

[(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate (PubChem CID 10598472) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate.

Molecular Properties

Compound Name[(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate
PubChem CID10598472
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name[(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate
SMILESCC(=O)O[C@H](C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](OC(C)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO5/c1-17(16-23(30-19(3)27)21-12-8-6-9-13-21)25(29)26(5)18(2)24(31-20(4)28)22-14-10-7-11-15-22/h6-15,17-18,23-24H,16H2,1-5H3/t17-,18-,23+,24+/m0/s1
InChIKeyMNQZFTHDBVTHPT-XZUXRINTSA-N
XLogP4.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] acetate
CID 14059972
[(1S)-1-phenylpentyl] acetate
CID 12651064
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
CID 134966639
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 620288
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate?
The IUPAC name of [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate (CID 10598472) is [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate.
What is the SMILES notation for [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate?
The canonical SMILES for [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate is CC(=O)O[C@H](C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](OC(C)=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate?
The InChIKey is MNQZFTHDBVTHPT-XZUXRINTSA-N. The full InChI is InChI=1S/C25H31NO5/c1-17(16-23(30-19(3)27)21-12-8-6-9-13-21)25(29)26(5)18(2)24(31-20(4)28)22-14-10-7-11-15-22/h6-15,17-18,23-24H,16H2,1-5H3/t17-,18-,23+,24+/m0/s1.
What are the key properties of [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate?
[(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate has a molecular weight of 425.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-4-[[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxo-1-phenylbutyl] acetate is sourced from PubChem (CID 10598472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).