(2-acetamido-3-hydroxy-3-phenylpropyl) acetate

C13H17NO4 — CID 117066355

IUPAC(2-acetamido-3-hydroxy-3-phenylpropyl) acetate
SMILESCC(=O)NC(COC(C)=O)C(O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(15)14-12(8-18-10(2)16)13(17)11-6-4-3-5-7-11/h3-7,12-13,17H,8H2,1-2H3,(H,14,15)
InChIKeyDPVWBNJZHVDKKE-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.79
Rot. Bonds5

About (2-acetamido-3-hydroxy-3-phenylpropyl) acetate

(2-acetamido-3-hydroxy-3-phenylpropyl) acetate (PubChem CID 117066355) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2-acetamido-3-hydroxy-3-phenylpropyl) acetate.

Molecular Properties

Compound Name(2-acetamido-3-hydroxy-3-phenylpropyl) acetate
PubChem CID117066355
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2-acetamido-3-hydroxy-3-phenylpropyl) acetate
SMILESCC(=O)NC(COC(C)=O)C(O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(15)14-12(8-18-10(2)16)13(17)11-6-4-3-5-7-11/h3-7,12-13,17H,8H2,1-2H3,(H,14,15)
InChIKeyDPVWBNJZHVDKKE-UHFFFAOYSA-N
XLogP0.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
[(2S,3R)-3-acetamido-4-acetyloxy-1-methoxybutan-2-yl]-methyl-phenylsulfanium
CID 10623541
[(2S)-2-phenylpropyl] acetate
CID 10261650
[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate
CID 95560197
(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
[(2R,3R)-3-hydroxy-3-(2-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]propyl] acetate
CID 10688744
[(Z)-2-phenylpent-3-enyl] acetate
CID 10512396
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
carbamic acid;(3-hydroxy-2-phenylpropyl) acetate
CID 67572448
N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411973

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-3-hydroxy-3-phenylpropyl) acetate?
The IUPAC name of (2-acetamido-3-hydroxy-3-phenylpropyl) acetate (CID 117066355) is (2-acetamido-3-hydroxy-3-phenylpropyl) acetate.
What is the SMILES notation for (2-acetamido-3-hydroxy-3-phenylpropyl) acetate?
The canonical SMILES for (2-acetamido-3-hydroxy-3-phenylpropyl) acetate is CC(=O)NC(COC(C)=O)C(O)c1ccccc1.
What is the InChIKey of (2-acetamido-3-hydroxy-3-phenylpropyl) acetate?
The InChIKey is DPVWBNJZHVDKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(15)14-12(8-18-10(2)16)13(17)11-6-4-3-5-7-11/h3-7,12-13,17H,8H2,1-2H3,(H,14,15).
What are the key properties of (2-acetamido-3-hydroxy-3-phenylpropyl) acetate?
(2-acetamido-3-hydroxy-3-phenylpropyl) acetate has a molecular weight of 251.28 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3-hydroxy-3-phenylpropyl) acetate is sourced from PubChem (CID 117066355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).