(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid

C19H26N4O5 — CID 91370281

IUPAC(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(C(=O)O)C1CC2CCC(C1)N2C(=O)c1cnccn1
InChIInChI=1S/C19H26N4O5/c1-18(2,3)28-17(27)19(20,16(25)26)11-8-12-4-5-13(9-11)23(12)15(24)14-10-21-6-7-22-14/h6-7,10-13H,4-5,8-9,20H2,1-3H3,(H,25,26)/t11?,12?,13?,19-/m1/s1
InChIKeySGBGTPXVVWAXNP-NLGACZHASA-N
MW390.44 g/mol
LogP0.98
Rot. Bonds4

About (2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid

(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid (PubChem CID 91370281) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid
PubChem CID91370281
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Name(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(C(=O)O)C1CC2CCC(C1)N2C(=O)c1cnccn1
InChIInChI=1S/C19H26N4O5/c1-18(2,3)28-17(27)19(20,16(25)26)11-8-12-4-5-13(9-11)23(12)15(24)14-10-21-6-7-22-14/h6-7,10-13H,4-5,8-9,20H2,1-3H3,(H,25,26)/t11?,12?,13?,19-/m1/s1
InChIKeySGBGTPXVVWAXNP-NLGACZHASA-N
XLogP0.98
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91525067
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
CID 90591300
tert-butyl N-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 71632480
(5-methylpyrazin-2-yl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 119103729
[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
CID 95799353
2-[(2S)-2-amino-2-[(5R)-8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 91465116
pyridin-2-yl-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121185862
tert-butyl N-[[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methyl]carbamate
CID 94824268
(4-propan-2-yloxypiperidin-1-yl)-pyrazin-2-ylmethanone
CID 110744031
tert-butyl (2S)-2-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 95376646
tert-butyl N-methyl-N-[1-(2-oxo-2-pyrazin-2-ylethyl)piperidin-4-yl]carbamate
CID 71647139
2,2-dimethyl-N-[1-(pyrazine-2-carbonyl)piperidin-4-yl]propanamide
CID 110821253

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid (CID 91370281) is (2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid is CC(C)(C)OC(=O)[C@](N)(C(=O)O)C1CC2CCC(C1)N2C(=O)c1cnccn1.
What is the InChIKey of (2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid?
The InChIKey is SGBGTPXVVWAXNP-NLGACZHASA-N. The full InChI is InChI=1S/C19H26N4O5/c1-18(2,3)28-17(27)19(20,16(25)26)11-8-12-4-5-13(9-11)23(12)15(24)14-10-21-6-7-22-14/h6-7,10-13H,4-5,8-9,20H2,1-3H3,(H,25,26)/t11?,12?,13?,19-/m1/s1.
What are the key properties of (2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid?
(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid has a molecular weight of 390.44 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid is sourced from PubChem (CID 91370281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).