(2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid

C16H20N2O5 — CID 18638843

IUPAC(2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid
SMILESCC(=O)N1CCCCN1C(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H20N2O5/c1-12(19)17-9-5-6-10-18(17)16(22)23-14(15(20)21)11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyWZEFCWXTFPIYDO-AWEZNQCLSA-N
MW320.34 g/mol
LogP1.68
Rot. Bonds4

About (2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid

(2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid (PubChem CID 18638843) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is (2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid
PubChem CID18638843
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name(2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid
SMILESCC(=O)N1CCCCN1C(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H20N2O5/c1-12(19)17-9-5-6-10-18(17)16(22)23-14(15(20)21)11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyWZEFCWXTFPIYDO-AWEZNQCLSA-N
XLogP1.68
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
CID 19753824
2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
CID 19753782
[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl] 2-(2-methylpropanoyl)diazinane-1-carboxylate
CID 18638949
2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
CID 57136439
(2S)-2-(4-aminopiperidine-1-carbonyl)oxy-3-phenylpropanoic acid
CID 70049553
2-(4-methyl-3-oxopiperazine-1-carbonyl)oxy-3-phenylpropanoic acid
CID 19753935
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 69398659
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
(1-methoxy-2-phenylethyl) pyrrolidine-1-carboxylate
CID 151786501
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid (CID 18638843) is (2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid is CC(=O)N1CCCCN1C(=O)O[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid?
The InChIKey is WZEFCWXTFPIYDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-12(19)17-9-5-6-10-18(17)16(22)23-14(15(20)21)11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid?
(2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid has a molecular weight of 320.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid is sourced from PubChem (CID 18638843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).