[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate

C20H21NO5 — CID 95560197

IUPAC[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)c1ccccc1)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-14(22)25-13-18(21-20(24)17-11-7-4-8-12-17)19(26-15(2)23)16-9-5-3-6-10-16/h3-12,18-19H,13H2,1-2H3,(H,21,24)/t18-,19-/m0/s1
InChIKeySGBVBMQGCSQXIP-OALUTQOASA-N
MW355.39 g/mol
LogP2.65
Rot. Bonds7

About [(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate

[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate (PubChem CID 95560197) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate
PubChem CID95560197
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)c1ccccc1)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-14(22)25-13-18(21-20(24)17-11-7-4-8-12-17)19(26-15(2)23)16-9-5-3-6-10-16/h3-12,18-19H,13H2,1-2H3,(H,21,24)/t18-,19-/m0/s1
InChIKeySGBVBMQGCSQXIP-OALUTQOASA-N
XLogP2.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate
CID 7037553
(2-acetamido-3-hydroxy-3-phenylpropyl) acetate
CID 117066355
methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
CID 11110608
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
[(2S)-2-phenylpropyl] acetate
CID 10261650
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
N-(1-amino-3-methylbutan-2-yl)benzamide
CID 65191008
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate
CID 44890550
methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate
CID 10711968
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate?
The IUPAC name of [(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate (CID 95560197) is [(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate.
What is the SMILES notation for [(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate?
The canonical SMILES for [(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate is CC(=O)OC[C@H](NC(=O)c1ccccc1)[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of [(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate?
The InChIKey is SGBVBMQGCSQXIP-OALUTQOASA-N. The full InChI is InChI=1S/C20H21NO5/c1-14(22)25-13-18(21-20(24)17-11-7-4-8-12-17)19(26-15(2)23)16-9-5-3-6-10-16/h3-12,18-19H,13H2,1-2H3,(H,21,24)/t18-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate?
[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate has a molecular weight of 355.39 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate is sourced from PubChem (CID 95560197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).