(3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid

C28H29F3N2O7 — CID 158437332

IUPAC(3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
SMILESCc1cc(F)c(F)c(OCC(=O)[C@H](CC(=O)O)NC(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C28H29F3N2O7/c1-15-9-20(29)25(31)26(24(15)30)39-14-22(34)21(12-23(35)36)32-27(37)17-10-18-7-8-19(11-17)33(18)28(38)40-13-16-5-3-2-4-6-16/h2-6,9,17-19,21H,7-8,10-14H2,1H3,(H,32,37)(H,35,36)/t17?,18?,19?,21-/m0/s1
InChIKeyVZRKKZWJGYWKSD-GJFGYCNFSA-N
MW562.54 g/mol
LogP3.90
Rot. Bonds10

About (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid

(3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (PubChem CID 158437332) has the molecular formula C28H29F3N2O7 and a molecular weight of 562.54 g/mol. Its IUPAC name is (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
PubChem CID158437332
Molecular FormulaC28H29F3N2O7
Molecular Weight562.54 g/mol
Exact Mass562.19
IUPAC Name(3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
SMILESCc1cc(F)c(F)c(OCC(=O)[C@H](CC(=O)O)NC(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C28H29F3N2O7/c1-15-9-20(29)25(31)26(24(15)30)39-14-22(34)21(12-23(35)36)32-27(37)17-10-18-7-8-19(11-17)33(18)28(38)40-13-16-5-3-2-4-6-16/h2-6,9,17-19,21H,7-8,10-14H2,1H3,(H,32,37)(H,35,36)/t17?,18?,19?,21-/m0/s1
InChIKeyVZRKKZWJGYWKSD-GJFGYCNFSA-N
XLogP3.90
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid with MolForge

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Related Compounds

(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480242
(3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 160685545
(3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 159865169
(3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 160745306
(3S)-3-[[1-(2-methoxyphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480108
benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941116
(3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480333
(3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 138480227
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-(2,3,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948324
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (CID 158437332) is (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is Cc1cc(F)c(F)c(OCC(=O)[C@H](CC(=O)O)NC(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c1F.
What is the InChIKey of (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
The InChIKey is VZRKKZWJGYWKSD-GJFGYCNFSA-N. The full InChI is InChI=1S/C28H29F3N2O7/c1-15-9-20(29)25(31)26(24(15)30)39-14-22(34)21(12-23(35)36)32-27(37)17-10-18-7-8-19(11-17)33(18)28(38)40-13-16-5-3-2-4-6-16/h2-6,9,17-19,21H,7-8,10-14H2,1H3,(H,32,37)(H,35,36)/t17?,18?,19?,21-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
(3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid has a molecular weight of 562.54 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is sourced from PubChem (CID 158437332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).