[(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate

C20H21NO6 — CID 162890550

IUPAC[(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)co1
InChIInChI=1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)/t19-/m1/s1
InChIKeyVDFNZTMTSRBUGD-LJQANCHMSA-N
MW371.39 g/mol
LogP2.59
Rot. Bonds6

About [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate

[(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate (PubChem CID 162890550) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate
PubChem CID162890550
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)co1
InChIInChI=1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)/t19-/m1/s1
InChIKeyVDFNZTMTSRBUGD-LJQANCHMSA-N
XLogP2.59
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Berkeleyamide B
CID 24879337
Pestalamide A
CID 25158704
(S)-methyl 4-(6-benzyl-4-oxo-4H-pyran-3-carboxamido)-2-methyl-4-oxobutanoate
CID 57399036
[(R)-[5-[[(2S)-2-methylbutanoyl]carbamoyl]-4-oxopyran-2-yl]-phenylmethyl] acetate
CID 163106110
Benzyl 5-acetyl-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
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Benzyl 2-(1-acetamido-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 177853967
4-(3-phenylmethoxypropyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317198
ethyl 5-acetyl-6-oxo-2-(phenylmethoxymethyl)-1H-pyridine-3-carboxylate
CID 69600775
ethyl 5-acetyl-6-oxo-2-(2-phenylmethoxyethyl)-1H-pyridine-3-carboxylate
CID 69600785
benzyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxylate
CID 123708890
[3-(2-Methylpropyl)phenyl]methyl 2-(2,5-dioxopyrrol-3-yl)acetate
CID 140021033
tert-butyl 3-[2-methoxy-6-oxo-3-(phenylmethoxymethyl)-1H-pyridin-4-yl]pentanoate
CID 141594488

Frequently Asked Questions

What is the IUPAC name of [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate?
The IUPAC name of [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate (CID 162890550) is [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate.
What is the SMILES notation for [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate?
The canonical SMILES for [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate is CC(=O)O[C@H](c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)co1.
What is the InChIKey of [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate?
The InChIKey is VDFNZTMTSRBUGD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)/t19-/m1/s1.
What are the key properties of [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate?
[(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate has a molecular weight of 371.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[5-(3-methylbutanoylcarbamoyl)-4-oxopyran-2-yl]-phenylmethyl] acetate is sourced from PubChem (CID 162890550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).