(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate

C19H21NO5 — CID 71228216

IUPAC(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate
SMILESCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(O)CN
InChIInChI=1S/C19H21NO5/c1-13(24-18(22)14-8-4-2-5-9-14)17(16(21)12-20)25-19(23)15-10-6-3-7-11-15/h2-11,13,16-17,21H,12,20H2,1H3
InChIKeyIOXWBXVEDISSFV-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.78
Rot. Bonds7

About (5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate

(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate (PubChem CID 71228216) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate.

Molecular Properties

Compound Name(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate
PubChem CID71228216
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate
SMILESCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(O)CN
InChIInChI=1S/C19H21NO5/c1-13(24-18(22)14-8-4-2-5-9-14)17(16(21)12-20)25-19(23)15-10-6-3-7-11-15/h2-11,13,16-17,21H,12,20H2,1H3
InChIKeyIOXWBXVEDISSFV-UHFFFAOYSA-N
XLogP1.78
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
1,2-dihydroxybutyl benzoate
CID 140652937
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
CID 69304060
[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
CID 69305038

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate?
The IUPAC name of (5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate (CID 71228216) is (5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate.
What is the SMILES notation for (5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate?
The canonical SMILES for (5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate is CC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(O)CN.
What is the InChIKey of (5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate?
The InChIKey is IOXWBXVEDISSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-13(24-18(22)14-8-4-2-5-9-14)17(16(21)12-20)25-19(23)15-10-6-3-7-11-15/h2-11,13,16-17,21H,12,20H2,1H3.
What are the key properties of (5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate?
(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate has a molecular weight of 343.38 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate is sourced from PubChem (CID 71228216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).